4-(azepan-1-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide

C21H28N4O2 — CID 90652611

IUPAC4-(azepan-1-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide
SMILESCn1ccnc1C(NC(=O)CCC(=O)N1CCCCCC1)c1ccccc1
InChIInChI=1S/C21H28N4O2/c1-24-16-13-22-21(24)20(17-9-5-4-6-10-17)23-18(26)11-12-19(27)25-14-7-2-3-8-15-25/h4-6,9-10,13,16,20H,2-3,7-8,11-12,14-15H2,1H3,(H,23,26)
InChIKeyJJLVKIWKNHXRRF-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.81
Rot. Bonds6

About 4-(azepan-1-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide

4-(azepan-1-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide (PubChem CID 90652611) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide
PubChem CID90652611
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name4-(azepan-1-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide
SMILESCn1ccnc1C(NC(=O)CCC(=O)N1CCCCCC1)c1ccccc1
InChIInChI=1S/C21H28N4O2/c1-24-16-13-22-21(24)20(17-9-5-4-6-10-17)23-18(26)11-12-19(27)25-14-7-2-3-8-15-25/h4-6,9-10,13,16,20H,2-3,7-8,11-12,14-15H2,1H3,(H,23,26)
InChIKeyJJLVKIWKNHXRRF-UHFFFAOYSA-N
XLogP2.81
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azepan-1-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 125160043
N-[(1-methylimidazol-2-yl)-phenylmethyl]-2-piperidin-1-ylacetamide
CID 17490913
3-amino-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 61253020
4-(4-bromophenyl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide
CID 31357215
N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]cyclohexanecarboxamide
CID 25341826
N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-2-phenylsulfanylacetamide
CID 40809503
N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-3-pyridin-3-ylpropanamide
CID 52521676
4-(5-chlorothiophen-2-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide
CID 42937336
4-(2,5-dimethylphenyl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide
CID 25334647
tert-butyl N-[3-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-oxopropyl]carbamate
CID 46533040
N-[(1-methylimidazol-2-yl)-phenylmethyl]-3-thiophen-3-ylpropanamide
CID 46650550
2-(4-bromophenyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 46512994

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide?
The IUPAC name of 4-(azepan-1-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide (CID 90652611) is 4-(azepan-1-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide.
What is the SMILES notation for 4-(azepan-1-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide?
The canonical SMILES for 4-(azepan-1-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide is Cn1ccnc1C(NC(=O)CCC(=O)N1CCCCCC1)c1ccccc1.
What is the InChIKey of 4-(azepan-1-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide?
The InChIKey is JJLVKIWKNHXRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-24-16-13-22-21(24)20(17-9-5-4-6-10-17)23-18(26)11-12-19(27)25-14-7-2-3-8-15-25/h4-6,9-10,13,16,20H,2-3,7-8,11-12,14-15H2,1H3,(H,23,26).
What are the key properties of 4-(azepan-1-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide?
4-(azepan-1-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide has a molecular weight of 368.48 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide is sourced from PubChem (CID 90652611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).