N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-4-oxo-4-phenylbutanamide

C18H21N3O2 — CID 125176121

IUPACN-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-4-oxo-4-phenylbutanamide
SMILESCn1ccnc1[C@@H](NC(=O)CCC(=O)c1ccccc1)C1CC1
InChIInChI=1S/C18H21N3O2/c1-21-12-11-19-18(21)17(14-7-8-14)20-16(23)10-9-15(22)13-5-3-2-4-6-13/h2-6,11-12,14,17H,7-10H2,1H3,(H,20,23)/t17-/m0/s1
InChIKeyLIUCLDITCNDIAB-KRWDZBQOSA-N
MW311.38 g/mol
LogP2.65
Rot. Bonds7

About N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-4-oxo-4-phenylbutanamide

N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-4-oxo-4-phenylbutanamide (PubChem CID 125176121) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-4-oxo-4-phenylbutanamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-4-oxo-4-phenylbutanamide
PubChem CID125176121
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC NameN-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-4-oxo-4-phenylbutanamide
SMILESCn1ccnc1[C@@H](NC(=O)CCC(=O)c1ccccc1)C1CC1
InChIInChI=1S/C18H21N3O2/c1-21-12-11-19-18(21)17(14-7-8-14)20-16(23)10-9-15(22)13-5-3-2-4-6-13/h2-6,11-12,14,17H,7-10H2,1H3,(H,20,23)/t17-/m0/s1
InChIKeyLIUCLDITCNDIAB-KRWDZBQOSA-N
XLogP2.65
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-3-(2-methylimidazol-1-yl)propanamide
CID 125444734
N-[3-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]-3-oxopropyl]-2-fluorobenzamide
CID 135119010
N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
CID 122566824
N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-2-[methyl(pyridin-2-ylmethyl)amino]acetamide
CID 122565816
4-(4-bromophenyl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide
CID 31357215
2-(4-chlorophenyl)sulfanyl-N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]acetamide
CID 124754507
3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]propanamide
CID 91781119
N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]azocane-1-carboxamide
CID 125437876
3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]propanamide
CID 118793072
N-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetamide
CID 95220953
N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-2-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 110246266
2-(benzotriazol-1-yl)-N-[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]acetamide
CID 128988094

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-4-oxo-4-phenylbutanamide?
The IUPAC name of N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-4-oxo-4-phenylbutanamide (CID 125176121) is N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-4-oxo-4-phenylbutanamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-4-oxo-4-phenylbutanamide?
The canonical SMILES for N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-4-oxo-4-phenylbutanamide is Cn1ccnc1[C@@H](NC(=O)CCC(=O)c1ccccc1)C1CC1.
What is the InChIKey of N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-4-oxo-4-phenylbutanamide?
The InChIKey is LIUCLDITCNDIAB-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-21-12-11-19-18(21)17(14-7-8-14)20-16(23)10-9-15(22)13-5-3-2-4-6-13/h2-6,11-12,14,17H,7-10H2,1H3,(H,20,23)/t17-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-4-oxo-4-phenylbutanamide?
N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-4-oxo-4-phenylbutanamide has a molecular weight of 311.38 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-4-oxo-4-phenylbutanamide is sourced from PubChem (CID 125176121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).