1-(dimethylamino)ethyl N-benzyl-N-[6-(but-1-en-2-ylamino)hexyl]carbamate;oxolane;1H-pyrimidin-2-one

C30H49N5O4 — CID 142134247

IUPAC1-(dimethylamino)ethyl N-benzyl-N-[6-(but-1-en-2-ylamino)hexyl]carbamate;oxolane;1H-pyrimidin-2-one
SMILESC1CCOC1.C=C(CC)NCCCCCCN(Cc1ccccc1)C(=O)OC(C)N(C)C.O=c1nccc[nH]1
InChIInChI=1S/C22H37N3O2.C4H4N2O.C4H8O/c1-6-19(2)23-16-12-7-8-13-17-25(18-21-14-10-9-11-15-21)22(26)27-20(3)24(4)5;7-4-5-2-1-3-6-4;1-2-4-5-3-1/h9-11,14-15,20,23H,2,6-8,12-13,16-18H2,1,3-5H3;1-3H,(H,5,6,7);1-4H2
InChIKeyAGNOUUIIUXDCFL-UHFFFAOYSA-N
MW543.75 g/mol
LogP5.17
Rot. Bonds13

About 1-(dimethylamino)ethyl N-benzyl-N-[6-(but-1-en-2-ylamino)hexyl]carbamate;oxolane;1H-pyrimidin-2-one

1-(dimethylamino)ethyl N-benzyl-N-[6-(but-1-en-2-ylamino)hexyl]carbamate;oxolane;1H-pyrimidin-2-one (PubChem CID 142134247) has the molecular formula C30H49N5O4 and a molecular weight of 543.75 g/mol. Its IUPAC name is 1-(dimethylamino)ethyl N-benzyl-N-[6-(but-1-en-2-ylamino)hexyl]carbamate;oxolane;1H-pyrimidin-2-one.

Molecular Properties

Compound Name1-(dimethylamino)ethyl N-benzyl-N-[6-(but-1-en-2-ylamino)hexyl]carbamate;oxolane;1H-pyrimidin-2-one
PubChem CID142134247
Molecular FormulaC30H49N5O4
Molecular Weight543.75 g/mol
Exact Mass543.38
IUPAC Name1-(dimethylamino)ethyl N-benzyl-N-[6-(but-1-en-2-ylamino)hexyl]carbamate;oxolane;1H-pyrimidin-2-one
SMILESC1CCOC1.C=C(CC)NCCCCCCN(Cc1ccccc1)C(=O)OC(C)N(C)C.O=c1nccc[nH]1
InChIInChI=1S/C22H37N3O2.C4H4N2O.C4H8O/c1-6-19(2)23-16-12-7-8-13-17-25(18-21-14-10-9-11-15-21)22(26)27-20(3)24(4)5;7-4-5-2-1-3-6-4;1-2-4-5-3-1/h9-11,14-15,20,23H,2,6-8,12-13,16-18H2,1,3-5H3;1-3H,(H,5,6,7);1-4H2
InChIKeyAGNOUUIIUXDCFL-UHFFFAOYSA-N
XLogP5.17
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.75
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(dimethylamino)ethyl N-benzyl-N-[6-(but-1-en-2-ylamino)hexyl]carbamate;oxolane;1H-pyrimidin-2-one with MolForge

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Related Compounds

ethyl 4-(2,5-dihydro-1H-imidazol-4-yl)-2-(4-fluorophenyl)-4H-pyridine-1-carboxylate
CID 56607951
6-amino-1H-pyrimidin-2-one;tert-butyl N-benzyl-N-pentylcarbamate;2-(methoxymethyl)-1,3-dioxolane
CID 142134289
4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-(1-phenylethyl)carbamate
CID 145395590
4-[[(E)-4-amino-4-ethenylimino-3-methylbut-2-en-2-yl]-ethenylamino]butyl N-benzylcarbamate
CID 145395704
tert-butyl N-(2-methyl-6-phenyl-1,2-dihydropyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 154987475
6-N-benzyl-2-butoxy-5-N-butyl-6-N-methyl-1,2-dihydropyrimidine-5,6-diamine;ethane;hydrate
CID 178100134
6-N-benzyl-2-butoxy-6-N-methyl-5-N-prop-2-enyl-1,2-dihydropyrimidine-5,6-diamine;ethane;hydrate
CID 178100296
ethyl N-[5-[3-(diethylamino)propyl]-8-(ethoxycarbonylamino)-6-phenylphenanthridin-3-ylidene]carbamate
CID 125272785
1-(dimethylamino)ethyl N-benzyl-N-[6-(but-1-en-2-ylamino)hexyl]carbamate
CID 142134248
6-N-benzyl-2-butoxy-5-N-butyl-6-N-methyl-1,2-dihydropyrimidine-5,6-diamine
CID 178100135

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)ethyl N-benzyl-N-[6-(but-1-en-2-ylamino)hexyl]carbamate;oxolane;1H-pyrimidin-2-one?
The IUPAC name of 1-(dimethylamino)ethyl N-benzyl-N-[6-(but-1-en-2-ylamino)hexyl]carbamate;oxolane;1H-pyrimidin-2-one (CID 142134247) is 1-(dimethylamino)ethyl N-benzyl-N-[6-(but-1-en-2-ylamino)hexyl]carbamate;oxolane;1H-pyrimidin-2-one.
What is the SMILES notation for 1-(dimethylamino)ethyl N-benzyl-N-[6-(but-1-en-2-ylamino)hexyl]carbamate;oxolane;1H-pyrimidin-2-one?
The canonical SMILES for 1-(dimethylamino)ethyl N-benzyl-N-[6-(but-1-en-2-ylamino)hexyl]carbamate;oxolane;1H-pyrimidin-2-one is C1CCOC1.C=C(CC)NCCCCCCN(Cc1ccccc1)C(=O)OC(C)N(C)C.O=c1nccc[nH]1.
What is the InChIKey of 1-(dimethylamino)ethyl N-benzyl-N-[6-(but-1-en-2-ylamino)hexyl]carbamate;oxolane;1H-pyrimidin-2-one?
The InChIKey is AGNOUUIIUXDCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O2.C4H4N2O.C4H8O/c1-6-19(2)23-16-12-7-8-13-17-25(18-21-14-10-9-11-15-21)22(26)27-20(3)24(4)5;7-4-5-2-1-3-6-4;1-2-4-5-3-1/h9-11,14-15,20,23H,2,6-8,12-13,16-18H2,1,3-5H3;1-3H,(H,5,6,7);1-4H2.
What are the key properties of 1-(dimethylamino)ethyl N-benzyl-N-[6-(but-1-en-2-ylamino)hexyl]carbamate;oxolane;1H-pyrimidin-2-one?
1-(dimethylamino)ethyl N-benzyl-N-[6-(but-1-en-2-ylamino)hexyl]carbamate;oxolane;1H-pyrimidin-2-one has a molecular weight of 543.75 g/mol, XLogP of 5.17, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)ethyl N-benzyl-N-[6-(but-1-en-2-ylamino)hexyl]carbamate;oxolane;1H-pyrimidin-2-one is sourced from PubChem (CID 142134247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).