N-[5-(3-amino-3-oxopropyl)-1H-imidazol-2-yl]-N'-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylmethyl)butanediamide

C27H34N6O4 — CID 54037694

IUPACN-[5-(3-amino-3-oxopropyl)-1H-imidazol-2-yl]-N'-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylmethyl)butanediamide
SMILESNC(=O)CCc1cnc(NC(=O)C(CC(=O)NCCN2CCOCC2)Cc2cccc3ccccc23)[nH]1
InChIInChI=1S/C27H34N6O4/c28-24(34)9-8-22-18-30-27(31-22)32-26(36)21(16-20-6-3-5-19-4-1-2-7-23(19)20)17-25(35)29-10-11-33-12-14-37-15-13-33/h1-7,18,21H,8-17H2,(H2,28,34)(H,29,35)(H2,30,31,32,36)
InChIKeyLKDGWNGLRUDGMG-UHFFFAOYSA-N
MW506.61 g/mol
LogP1.62
Rot. Bonds12

About N-[5-(3-amino-3-oxopropyl)-1H-imidazol-2-yl]-N'-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylmethyl)butanediamide

N-[5-(3-amino-3-oxopropyl)-1H-imidazol-2-yl]-N'-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylmethyl)butanediamide (PubChem CID 54037694) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is N-[5-(3-amino-3-oxopropyl)-1H-imidazol-2-yl]-N'-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylmethyl)butanediamide.

Molecular Properties

Compound NameN-[5-(3-amino-3-oxopropyl)-1H-imidazol-2-yl]-N'-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylmethyl)butanediamide
PubChem CID54037694
Molecular FormulaC27H34N6O4
Molecular Weight506.61 g/mol
Exact Mass506.26
IUPAC NameN-[5-(3-amino-3-oxopropyl)-1H-imidazol-2-yl]-N'-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylmethyl)butanediamide
SMILESNC(=O)CCc1cnc(NC(=O)C(CC(=O)NCCN2CCOCC2)Cc2cccc3ccccc23)[nH]1
InChIInChI=1S/C27H34N6O4/c28-24(34)9-8-22-18-30-27(31-22)32-26(36)21(16-20-6-3-5-19-4-1-2-7-23(19)20)17-25(35)29-10-11-33-12-14-37-15-13-33/h1-7,18,21H,8-17H2,(H2,28,34)(H,29,35)(H2,30,31,32,36)
InChIKeyLKDGWNGLRUDGMG-UHFFFAOYSA-N
XLogP1.62
TPSA142.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-morpholin-4-ylethyl)-3-(2-oxo-1H-quinolin-3-yl)propanamide
CID 53174593
(3S,4S)-3-hydroxy-6-methyl-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]heptanamide
CID 14540342
2-(2-chlorophenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 17217479
2-(2-aminophenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 16782251
2-(1,2-benzoxazol-3-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 22519680
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-naphthalen-1-ylpropanamide
CID 53278818
N-(2-morpholin-4-ylethyl)benzo[e][1]benzofuran-2-carboxamide
CID 6460423
ethane;N-methyl-2-morpholin-4-ylethanamine;naphthalen-1-ylmethanamine
CID 142040639
1-(2-morpholin-4-ylethyl)-3-naphthalen-1-ylthiourea
CID 2907680
(2S)-2-amino-N-(2-morpholin-4-ylethyl)-4-phenylbutanamide
CID 104983793
2-(2,6-dimethylphenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 18892490
N-(2-morpholin-4-ylpyrimidin-5-yl)-2-naphthalen-1-ylacetamide
CID 122298854

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-amino-3-oxopropyl)-1H-imidazol-2-yl]-N'-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylmethyl)butanediamide?
The IUPAC name of N-[5-(3-amino-3-oxopropyl)-1H-imidazol-2-yl]-N'-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylmethyl)butanediamide (CID 54037694) is N-[5-(3-amino-3-oxopropyl)-1H-imidazol-2-yl]-N'-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylmethyl)butanediamide.
What is the SMILES notation for N-[5-(3-amino-3-oxopropyl)-1H-imidazol-2-yl]-N'-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylmethyl)butanediamide?
The canonical SMILES for N-[5-(3-amino-3-oxopropyl)-1H-imidazol-2-yl]-N'-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylmethyl)butanediamide is NC(=O)CCc1cnc(NC(=O)C(CC(=O)NCCN2CCOCC2)Cc2cccc3ccccc23)[nH]1.
What is the InChIKey of N-[5-(3-amino-3-oxopropyl)-1H-imidazol-2-yl]-N'-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylmethyl)butanediamide?
The InChIKey is LKDGWNGLRUDGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O4/c28-24(34)9-8-22-18-30-27(31-22)32-26(36)21(16-20-6-3-5-19-4-1-2-7-23(19)20)17-25(35)29-10-11-33-12-14-37-15-13-33/h1-7,18,21H,8-17H2,(H2,28,34)(H,29,35)(H2,30,31,32,36).
What are the key properties of N-[5-(3-amino-3-oxopropyl)-1H-imidazol-2-yl]-N'-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylmethyl)butanediamide?
N-[5-(3-amino-3-oxopropyl)-1H-imidazol-2-yl]-N'-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylmethyl)butanediamide has a molecular weight of 506.61 g/mol, XLogP of 1.62, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-amino-3-oxopropyl)-1H-imidazol-2-yl]-N'-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylmethyl)butanediamide is sourced from PubChem (CID 54037694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).