N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(4-methoxyanilino)benzamide

C20H22N2O3 — CID 111661315

IUPACN-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(4-methoxyanilino)benzamide
SMILESCOc1ccc(Nc2ccccc2C(=O)N[C@@H]2C=C[C@H](CO)C2)cc1
InChIInChI=1S/C20H22N2O3/c1-25-17-10-8-15(9-11-17)21-19-5-3-2-4-18(19)20(24)22-16-7-6-14(12-16)13-23/h2-11,14,16,21,23H,12-13H2,1H3,(H,22,24)/t14-,16+/m0/s1
InChIKeyKATLZJHHGFMQDN-GOEBONIOSA-N
MW338.41 g/mol
LogP3.11
Rot. Bonds6

About N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(4-methoxyanilino)benzamide

N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(4-methoxyanilino)benzamide (PubChem CID 111661315) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(4-methoxyanilino)benzamide.

Molecular Properties

Compound NameN-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(4-methoxyanilino)benzamide
PubChem CID111661315
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC NameN-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(4-methoxyanilino)benzamide
SMILESCOc1ccc(Nc2ccccc2C(=O)N[C@@H]2C=C[C@H](CO)C2)cc1
InChIInChI=1S/C20H22N2O3/c1-25-17-10-8-15(9-11-17)21-19-5-3-2-4-18(19)20(24)22-16-7-6-14(12-16)13-23/h2-11,14,16,21,23H,12-13H2,1H3,(H,22,24)/t14-,16+/m0/s1
InChIKeyKATLZJHHGFMQDN-GOEBONIOSA-N
XLogP3.11
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyanilino)-N-piperidin-4-ylbenzamide
CID 119386646
bis[2-(4-methoxyanilino)phenyl]methanone
CID 141301142
3-(2,2-dimethylpropylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzamide
CID 75379081
2-(4-methoxyanilino)-N-[3-(methylamino)propyl]benzamide
CID 119430354
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(4-methoxyanilino)benzamide;hydrochloride
CID 120945808
2-(4-methoxyanilino)-N-[1-(2-methylpropanoyl)piperidin-4-yl]benzamide
CID 55718269
ethyl 2-(4-methoxyanilino)benzoate
CID 13424427
propan-2-yl 2-(4-methoxyanilino)benzoate
CID 54153670
2-(4-methoxyanilino)-N-(1,3-thiazol-2-yl)benzamide
CID 52612392
4-methoxyaniline;2-(4-methoxyanilino)benzoic acid
CID 158145987
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]urea
CID 111631453
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methoxyanilino)phenyl]methanone
CID 119635753

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(4-methoxyanilino)benzamide?
The IUPAC name of N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(4-methoxyanilino)benzamide (CID 111661315) is N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(4-methoxyanilino)benzamide.
What is the SMILES notation for N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(4-methoxyanilino)benzamide?
The canonical SMILES for N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(4-methoxyanilino)benzamide is COc1ccc(Nc2ccccc2C(=O)N[C@@H]2C=C[C@H](CO)C2)cc1.
What is the InChIKey of N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(4-methoxyanilino)benzamide?
The InChIKey is KATLZJHHGFMQDN-GOEBONIOSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-25-17-10-8-15(9-11-17)21-19-5-3-2-4-18(19)20(24)22-16-7-6-14(12-16)13-23/h2-11,14,16,21,23H,12-13H2,1H3,(H,22,24)/t14-,16+/m0/s1.
What are the key properties of N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(4-methoxyanilino)benzamide?
N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(4-methoxyanilino)benzamide has a molecular weight of 338.41 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(4-methoxyanilino)benzamide is sourced from PubChem (CID 111661315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).