(3-aminopiperidin-1-yl)-(3,4-dimethyl-5-propoxyphenyl)methanone;3-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-2-methylpyridine;ethane;3-methylpentane

C38H63N3O2 — CID 162730544

IUPAC(3-aminopiperidin-1-yl)-(3,4-dimethyl-5-propoxyphenyl)methanone;3-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-2-methylpyridine;ethane;3-methylpentane
SMILESC/C=C(C)/C(C)=C/c1cccnc1C.CC.CCC(C)CC.CCCOc1cc(C(=O)N2CCCC(N)C2)cc(C)c1C
InChIInChI=1S/C17H26N2O2.C13H17N.C6H14.C2H6/c1-4-8-21-16-10-14(9-12(2)13(16)3)17(20)19-7-5-6-15(18)11-19;1-5-10(2)11(3)9-13-7-6-8-14-12(13)4;1-4-6(3)5-2;1-2/h9-10,15H,4-8,11,18H2,1-3H3;5-9H,1-4H3;6H,4-5H2,1-3H3;1-2H3/b;10-5+,11-9+;;
InChIKeyUXQDOSGSGWYLRQ-DEGOFLIXSA-N
MW593.94 g/mol
LogP9.88
Rot. Bonds8

About (3-aminopiperidin-1-yl)-(3,4-dimethyl-5-propoxyphenyl)methanone;3-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-2-methylpyridine;ethane;3-methylpentane

(3-aminopiperidin-1-yl)-(3,4-dimethyl-5-propoxyphenyl)methanone;3-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-2-methylpyridine;ethane;3-methylpentane (PubChem CID 162730544) has the molecular formula C38H63N3O2 and a molecular weight of 593.94 g/mol. Its IUPAC name is (3-aminopiperidin-1-yl)-(3,4-dimethyl-5-propoxyphenyl)methanone;3-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-2-methylpyridine;ethane;3-methylpentane.

Molecular Properties

Compound Name(3-aminopiperidin-1-yl)-(3,4-dimethyl-5-propoxyphenyl)methanone;3-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-2-methylpyridine;ethane;3-methylpentane
PubChem CID162730544
Molecular FormulaC38H63N3O2
Molecular Weight593.94 g/mol
Exact Mass593.49
IUPAC Name(3-aminopiperidin-1-yl)-(3,4-dimethyl-5-propoxyphenyl)methanone;3-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-2-methylpyridine;ethane;3-methylpentane
SMILESC/C=C(C)/C(C)=C/c1cccnc1C.CC.CCC(C)CC.CCCOc1cc(C(=O)N2CCCC(N)C2)cc(C)c1C
InChIInChI=1S/C17H26N2O2.C13H17N.C6H14.C2H6/c1-4-8-21-16-10-14(9-12(2)13(16)3)17(20)19-7-5-6-15(18)11-19;1-5-10(2)11(3)9-13-7-6-8-14-12(13)4;1-4-6(3)5-2;1-2/h9-10,15H,4-8,11,18H2,1-3H3;5-9H,1-4H3;6H,4-5H2,1-3H3;1-2H3/b;10-5+,11-9+;;
InChIKeyUXQDOSGSGWYLRQ-DEGOFLIXSA-N
XLogP9.88
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.94
LogP ≤ 59.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-aminopiperidin-1-yl)-(3,4-dimethyl-5-propoxyphenyl)methanone;3-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-2-methylpyridine;ethane;3-methylpentane with MolForge

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Related Compounds

(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
[(3R)-3-aminopyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 81469149
(3-aminopiperidin-1-yl)-[3,4-dimethyl-5-(propylamino)phenyl]methanone
CID 162730501
1-(3-aminopiperidin-1-yl)-3-(2,3,5-trimethylphenoxy)propan-1-one
CID 119378169
(3-aminopiperidin-1-yl)-(4-butoxy-3-methoxyphenyl)methanone;hydrochloride
CID 119379632
(3-aminopiperidin-1-yl)-(2-methyl-4-pyridinyl)methanone
CID 106752260
[(3R)-3-aminopyrrolidin-1-yl]-(3-ethoxy-4-propoxyphenyl)methanone
CID 119412089
(3-aminopiperidin-1-yl)-(4-butan-2-yloxyphenyl)methanone;hydrochloride
CID 119380613
(3-aminopiperidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride
CID 119381443
[3-(2-aminoethyl)piperidin-1-yl]-(3-propoxyphenyl)methanone;hydrochloride
CID 120727696
methyl 3-(3-aminopiperidine-1-carbonyl)benzoate
CID 176515174
(3-aminopiperidin-1-yl)-(4-methyl-3-methylsulfonylphenyl)methanone;hydrochloride
CID 119378692

Frequently Asked Questions

What is the IUPAC name of (3-aminopiperidin-1-yl)-(3,4-dimethyl-5-propoxyphenyl)methanone;3-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-2-methylpyridine;ethane;3-methylpentane?
The IUPAC name of (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) is (3-aminopiperidin-1-yl)-(3,4-dimethyl-5-propoxyphenyl)methanone;3-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-2-methylpyridine;ethane;3-methylpentane.
What is the SMILES notation for (3-aminopiperidin-1-yl)-(3,4-dimethyl-5-propoxyphenyl)methanone;3-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-2-methylpyridine;ethane;3-methylpentane?
The canonical SMILES for (3-aminopiperidin-1-yl)-(3,4-dimethyl-5-propoxyphenyl)methanone;3-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-2-methylpyridine;ethane;3-methylpentane is C/C=C(C)/C(C)=C/c1cccnc1C.CC.CCC(C)CC.CCCOc1cc(C(=O)N2CCCC(N)C2)cc(C)c1C.
What is the InChIKey of (3-aminopiperidin-1-yl)-(3,4-dimethyl-5-propoxyphenyl)methanone;3-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-2-methylpyridine;ethane;3-methylpentane?
The InChIKey is UXQDOSGSGWYLRQ-DEGOFLIXSA-N. The full InChI is InChI=1S/C17H26N2O2.C13H17N.C6H14.C2H6/c1-4-8-21-16-10-14(9-12(2)13(16)3)17(20)19-7-5-6-15(18)11-19;1-5-10(2)11(3)9-13-7-6-8-14-12(13)4;1-4-6(3)5-2;1-2/h9-10,15H,4-8,11,18H2,1-3H3;5-9H,1-4H3;6H,4-5H2,1-3H3;1-2H3/b;10-5+,11-9+;;.
What are the key properties of (3-aminopiperidin-1-yl)-(3,4-dimethyl-5-propoxyphenyl)methanone;3-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-2-methylpyridine;ethane;3-methylpentane?
(3-aminopiperidin-1-yl)-(3,4-dimethyl-5-propoxyphenyl)methanone;3-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-2-methylpyridine;ethane;3-methylpentane has a molecular weight of 593.94 g/mol, XLogP of 9.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopiperidin-1-yl)-(3,4-dimethyl-5-propoxyphenyl)methanone;3-[(1E,3E)-2,3-dimethylpenta-1,3-dienyl]-2-methylpyridine;ethane;3-methylpentane is sourced from PubChem (CID 162730544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).