3-(azepan-1-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide

C20H28N4O — CID 125160043

IUPAC3-(azepan-1-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide
SMILESCn1ccnc1[C@@H](NC(=O)CCN1CCCCCC1)c1ccccc1
InChIInChI=1S/C20H28N4O/c1-23-16-12-21-20(23)19(17-9-5-4-6-10-17)22-18(25)11-15-24-13-7-2-3-8-14-24/h4-6,9-10,12,16,19H,2-3,7-8,11,13-15H2,1H3,(H,22,25)/t19-/m0/s1
InChIKeyMJGSTDZHRHFBEA-IBGZPJMESA-N
MW340.47 g/mol
LogP2.89
Rot. Bonds6

About 3-(azepan-1-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide

3-(azepan-1-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide (PubChem CID 125160043) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 3-(azepan-1-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide.

Molecular Properties

Compound Name3-(azepan-1-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide
PubChem CID125160043
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name3-(azepan-1-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide
SMILESCn1ccnc1[C@@H](NC(=O)CCN1CCCCCC1)c1ccccc1
InChIInChI=1S/C20H28N4O/c1-23-16-12-21-20(23)19(17-9-5-4-6-10-17)22-18(25)11-15-24-13-7-2-3-8-14-24/h4-6,9-10,12,16,19H,2-3,7-8,11,13-15H2,1H3,(H,22,25)/t19-/m0/s1
InChIKeyMJGSTDZHRHFBEA-IBGZPJMESA-N
XLogP2.89
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-methylimidazol-2-yl)-phenylmethyl]-2-piperidin-1-ylacetamide
CID 17490913
4-(azepan-1-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide
CID 90652611
3-amino-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 61253020
N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]cyclohexanecarboxamide
CID 25341826
N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-2-phenylsulfanylacetamide
CID 40809503
N-[(1-methylimidazol-2-yl)-phenylmethyl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
CID 24683970
N-[(1-methylimidazol-2-yl)-phenylmethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
CID 118788666
N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-3-pyridin-3-ylpropanamide
CID 52521676
4-(4-bromophenyl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide
CID 31357215
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 3-(azepan-1-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide?
The IUPAC name of 3-(azepan-1-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide (CID 125160043) is 3-(azepan-1-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide.
What is the SMILES notation for 3-(azepan-1-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide?
The canonical SMILES for 3-(azepan-1-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide is Cn1ccnc1[C@@H](NC(=O)CCN1CCCCCC1)c1ccccc1.
What is the InChIKey of 3-(azepan-1-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide?
The InChIKey is MJGSTDZHRHFBEA-IBGZPJMESA-N. The full InChI is InChI=1S/C20H28N4O/c1-23-16-12-21-20(23)19(17-9-5-4-6-10-17)22-18(25)11-15-24-13-7-2-3-8-14-24/h4-6,9-10,12,16,19H,2-3,7-8,11,13-15H2,1H3,(H,22,25)/t19-/m0/s1.
What are the key properties of 3-(azepan-1-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide?
3-(azepan-1-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide has a molecular weight of 340.47 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide is sourced from PubChem (CID 125160043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).