(3-aminopiperidin-1-yl)-[4-[(3E)-4-(4-methoxy-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone;ethane;3-methylpentan-1-amine

C36H56N4O3 — CID 162730519

IUPAC(3-aminopiperidin-1-yl)-[4-[(3E)-4-(4-methoxy-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone;ethane;3-methylpentan-1-amine
SMILESC=C(/C(C)=C/c1ccc(OC)cc1C)N1CCOc2cc(C(=O)N3CCCC(N)C3)cc(C)c21.CC.CCC(C)CCN
InChIInChI=1S/C28H35N3O3.C6H15N.C2H6/c1-18(13-22-8-9-25(33-5)15-19(22)2)21(4)31-11-12-34-26-16-23(14-20(3)27(26)31)28(32)30-10-6-7-24(29)17-30;1-3-6(2)4-5-7;1-2/h8-9,13-16,24H,4,6-7,10-12,17,29H2,1-3,5H3;6H,3-5,7H2,1-2H3;1-2H3/b18-13+;;
InChIKeySOXLFRQGPDHJOJ-YWABOPJLSA-N
MW592.87 g/mol
LogP7.10
Rot. Bonds8

About (3-aminopiperidin-1-yl)-[4-[(3E)-4-(4-methoxy-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone;ethane;3-methylpentan-1-amine

(3-aminopiperidin-1-yl)-[4-[(3E)-4-(4-methoxy-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone;ethane;3-methylpentan-1-amine (PubChem CID 162730519) has the molecular formula C36H56N4O3 and a molecular weight of 592.87 g/mol. Its IUPAC name is (3-aminopiperidin-1-yl)-[4-[(3E)-4-(4-methoxy-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone;ethane;3-methylpentan-1-amine.

Molecular Properties

Compound Name(3-aminopiperidin-1-yl)-[4-[(3E)-4-(4-methoxy-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone;ethane;3-methylpentan-1-amine
PubChem CID162730519
Molecular FormulaC36H56N4O3
Molecular Weight592.87 g/mol
Exact Mass592.44
IUPAC Name(3-aminopiperidin-1-yl)-[4-[(3E)-4-(4-methoxy-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone;ethane;3-methylpentan-1-amine
SMILESC=C(/C(C)=C/c1ccc(OC)cc1C)N1CCOc2cc(C(=O)N3CCCC(N)C3)cc(C)c21.CC.CCC(C)CCN
InChIInChI=1S/C28H35N3O3.C6H15N.C2H6/c1-18(13-22-8-9-25(33-5)15-19(22)2)21(4)31-11-12-34-26-16-23(14-20(3)27(26)31)28(32)30-10-6-7-24(29)17-30;1-3-6(2)4-5-7;1-2/h8-9,13-16,24H,4,6-7,10-12,17,29H2,1-3,5H3;6H,3-5,7H2,1-2H3;1-2H3/b18-13+;;
InChIKeySOXLFRQGPDHJOJ-YWABOPJLSA-N
XLogP7.10
TPSA94.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.87
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3-aminopiperidin-1-yl)-[4-[(3E)-4-(4-methoxy-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone;ethane;3-methylpentan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-aminopiperidin-1-yl)-[4-[(3E)-4-(5-fluoro-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone
CID 162730527
(3-aminopiperidin-1-yl)-(3,4-dimethyl-5-propoxyphenyl)methanone;3-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-2-methylpyridine;ethane;3-methylpentane
CID 162730544
(3-aminopiperidin-1-yl)-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 119377142
(3-aminopiperidin-1-yl)-[1-[(2E,4E)-3,4-dimethyl-5-(2-methylphenyl)penta-2,4-dien-2-yl]-2-methylidene-4-pyridinyl]methanone;propan-1-amine
CID 162730506
(3-aminopiperidin-1-yl)-(4-butan-2-yloxyphenyl)methanone;hydrochloride
CID 119380613
(3S)-3-amino-N-(4-methoxy-2-methylphenyl)piperidine-1-carboxamide
CID 125179914
(3-aminopiperidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride
CID 119381443
(3-aminopiperidin-1-yl)-(4-ethoxy-3-methoxyphenyl)methanone;hydrochloride
CID 119378962
[(3S)-3-(hydroxymethyl)piperidin-1-yl]-[4-(4-methoxy-2-methylphenyl)phenyl]methanone
CID 126434367
[3-(2-aminoethyl)piperidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 102884020
(3-aminopiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone
CID 61297571
[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethylindol-2-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
CID 138492584

Frequently Asked Questions

What is the IUPAC name of (3-aminopiperidin-1-yl)-[4-[(3E)-4-(4-methoxy-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone;ethane;3-methylpentan-1-amine?
The IUPAC name of (3-aminopiperidin-1-yl)-[4-[(3E)-4-(4-methoxy-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone;ethane;3-methylpentan-1-amine (CID 162730519) is (3-aminopiperidin-1-yl)-[4-[(3E)-4-(4-methoxy-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone;ethane;3-methylpentan-1-amine.
What is the SMILES notation for (3-aminopiperidin-1-yl)-[4-[(3E)-4-(4-methoxy-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone;ethane;3-methylpentan-1-amine?
The canonical SMILES for (3-aminopiperidin-1-yl)-[4-[(3E)-4-(4-methoxy-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone;ethane;3-methylpentan-1-amine is C=C(/C(C)=C/c1ccc(OC)cc1C)N1CCOc2cc(C(=O)N3CCCC(N)C3)cc(C)c21.CC.CCC(C)CCN.
What is the InChIKey of (3-aminopiperidin-1-yl)-[4-[(3E)-4-(4-methoxy-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone;ethane;3-methylpentan-1-amine?
The InChIKey is SOXLFRQGPDHJOJ-YWABOPJLSA-N. The full InChI is InChI=1S/C28H35N3O3.C6H15N.C2H6/c1-18(13-22-8-9-25(33-5)15-19(22)2)21(4)31-11-12-34-26-16-23(14-20(3)27(26)31)28(32)30-10-6-7-24(29)17-30;1-3-6(2)4-5-7;1-2/h8-9,13-16,24H,4,6-7,10-12,17,29H2,1-3,5H3;6H,3-5,7H2,1-2H3;1-2H3/b18-13+;;.
What are the key properties of (3-aminopiperidin-1-yl)-[4-[(3E)-4-(4-methoxy-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone;ethane;3-methylpentan-1-amine?
(3-aminopiperidin-1-yl)-[4-[(3E)-4-(4-methoxy-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone;ethane;3-methylpentan-1-amine has a molecular weight of 592.87 g/mol, XLogP of 7.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopiperidin-1-yl)-[4-[(3E)-4-(4-methoxy-2-methylphenyl)-3-methylbuta-1,3-dien-2-yl]-5-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanone;ethane;3-methylpentan-1-amine is sourced from PubChem (CID 162730519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).