N-[2-(azepan-1-yl)-2-phenylethyl]-3-(1-methylpyrazol-4-yl)propanamide

C21H30N4O — CID 74231388

IUPACN-[2-(azepan-1-yl)-2-phenylethyl]-3-(1-methylpyrazol-4-yl)propanamide
SMILESCn1cc(CCC(=O)NCC(c2ccccc2)N2CCCCCC2)cn1
InChIInChI=1S/C21H30N4O/c1-24-17-18(15-23-24)11-12-21(26)22-16-20(19-9-5-4-6-10-19)25-13-7-2-3-8-14-25/h4-6,9-10,15,17,20H,2-3,7-8,11-14,16H2,1H3,(H,22,26)
InChIKeyNKCPJLCINJOGSW-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.09
Rot. Bonds7

About N-[2-(azepan-1-yl)-2-phenylethyl]-3-(1-methylpyrazol-4-yl)propanamide

N-[2-(azepan-1-yl)-2-phenylethyl]-3-(1-methylpyrazol-4-yl)propanamide (PubChem CID 74231388) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-phenylethyl]-3-(1-methylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-phenylethyl]-3-(1-methylpyrazol-4-yl)propanamide
PubChem CID74231388
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC NameN-[2-(azepan-1-yl)-2-phenylethyl]-3-(1-methylpyrazol-4-yl)propanamide
SMILESCn1cc(CCC(=O)NCC(c2ccccc2)N2CCCCCC2)cn1
InChIInChI=1S/C21H30N4O/c1-24-17-18(15-23-24)11-12-21(26)22-16-20(19-9-5-4-6-10-19)25-13-7-2-3-8-14-25/h4-6,9-10,15,17,20H,2-3,7-8,11-14,16H2,1H3,(H,22,26)
InChIKeyNKCPJLCINJOGSW-UHFFFAOYSA-N
XLogP3.09
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-(azepan-1-yl)-2-phenylethyl]-3-(4-hydroxyphenyl)propanamide
CID 124846032
2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326893
N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide
CID 112506628
3-acetamido-N-(2-phenyl-2-piperidin-1-ylethyl)propanamide
CID 110355080
3-(4-cyanophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)propanamide
CID 134024332
N-(2-hydroxypropyl)-3-(1-methylpyrazol-4-yl)propanamide
CID 110900059
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 111450825
N-[(2S)-2-(4-methylpiperidin-1-yl)-2-phenylethyl]-3-pyridin-4-ylpropanamide
CID 92584194
3-(1-methylpyrazol-4-yl)-N-[(2R)-2-phenyl-2-piperidin-1-ylethyl]-1,2-oxazole-5-carboxamide
CID 92614545
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide
CID 112506817
N-[2-(azepan-1-yl)-2-phenylethyl]-3-(methanesulfonamido)propanamide
CID 118765593
N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]-3-(tetrazol-1-yl)propanamide
CID 99972818

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-phenylethyl]-3-(1-methylpyrazol-4-yl)propanamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-phenylethyl]-3-(1-methylpyrazol-4-yl)propanamide (CID 74231388) is N-[2-(azepan-1-yl)-2-phenylethyl]-3-(1-methylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-phenylethyl]-3-(1-methylpyrazol-4-yl)propanamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-phenylethyl]-3-(1-methylpyrazol-4-yl)propanamide is Cn1cc(CCC(=O)NCC(c2ccccc2)N2CCCCCC2)cn1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-phenylethyl]-3-(1-methylpyrazol-4-yl)propanamide?
The InChIKey is NKCPJLCINJOGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-24-17-18(15-23-24)11-12-21(26)22-16-20(19-9-5-4-6-10-19)25-13-7-2-3-8-14-25/h4-6,9-10,15,17,20H,2-3,7-8,11-14,16H2,1H3,(H,22,26).
What are the key properties of N-[2-(azepan-1-yl)-2-phenylethyl]-3-(1-methylpyrazol-4-yl)propanamide?
N-[2-(azepan-1-yl)-2-phenylethyl]-3-(1-methylpyrazol-4-yl)propanamide has a molecular weight of 354.50 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-phenylethyl]-3-(1-methylpyrazol-4-yl)propanamide is sourced from PubChem (CID 74231388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).