N-[[4-(carbamoylamino)phenyl]methyl]-2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzamide

C21H21ClN4O2 — CID 55509482

IUPACN-[[4-(carbamoylamino)phenyl]methyl]-2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESCc1ccc(C)n1-c1ccc(Cl)c(C(=O)NCc2ccc(NC(N)=O)cc2)c1
InChIInChI=1S/C21H21ClN4O2/c1-13-3-4-14(2)26(13)17-9-10-19(22)18(11-17)20(27)24-12-15-5-7-16(8-6-15)25-21(23)28/h3-11H,12H2,1-2H3,(H,24,27)(H3,23,25,28)
InChIKeyQRABPZCUSPOQNI-UHFFFAOYSA-N
MW396.88 g/mol
LogP4.17
Rot. Bonds5

About N-[[4-(carbamoylamino)phenyl]methyl]-2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzamide

N-[[4-(carbamoylamino)phenyl]methyl]-2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzamide (PubChem CID 55509482) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is N-[[4-(carbamoylamino)phenyl]methyl]-2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzamide.

Molecular Properties

Compound NameN-[[4-(carbamoylamino)phenyl]methyl]-2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzamide
PubChem CID55509482
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC NameN-[[4-(carbamoylamino)phenyl]methyl]-2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESCc1ccc(C)n1-c1ccc(Cl)c(C(=O)NCc2ccc(NC(N)=O)cc2)c1
InChIInChI=1S/C21H21ClN4O2/c1-13-3-4-14(2)26(13)17-9-10-19(22)18(11-17)20(27)24-12-15-5-7-16(8-6-15)25-21(23)28/h3-11H,12H2,1-2H3,(H,24,27)(H3,23,25,28)
InChIKeyQRABPZCUSPOQNI-UHFFFAOYSA-N
XLogP4.17
TPSA89.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]benzamide
CID 35335874
methyl N-[4-[[(2,5-dichlorobenzoyl)amino]methyl]phenyl]carbamate
CID 47057995
N-[[4-(carbamoylamino)phenyl]methyl]-4-chlorobenzamide
CID 52552945
N-[[4-(carbamoylamino)phenyl]methyl]-5-methylfuran-2-carboxamide
CID 47141294
2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]benzamide
CID 33126560
2-chloro-5-[(4-methylphenyl)sulfonylamino]-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
CID 92680117
2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-(1-methylpyrazol-3-yl)benzamide
CID 24627356
5-bromo-2-chloro-N-[(4-methylphenyl)methyl]benzamide
CID 974886
N-[[4-(carbamoylamino)phenyl]methyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 55595384
2-chloro-N-[(4-fluorophenyl)methyl]-5-(tetrazol-1-yl)benzamide
CID 29139776
2-chloro-5-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]-N,N-dimethylbenzamide
CID 55675331
2-chloro-N-[(4-ethoxyphenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]benzamide
CID 92671640

Frequently Asked Questions

What is the IUPAC name of N-[[4-(carbamoylamino)phenyl]methyl]-2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzamide?
The IUPAC name of N-[[4-(carbamoylamino)phenyl]methyl]-2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzamide (CID 55509482) is N-[[4-(carbamoylamino)phenyl]methyl]-2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzamide.
What is the SMILES notation for N-[[4-(carbamoylamino)phenyl]methyl]-2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzamide?
The canonical SMILES for N-[[4-(carbamoylamino)phenyl]methyl]-2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzamide is Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)NCc2ccc(NC(N)=O)cc2)c1.
What is the InChIKey of N-[[4-(carbamoylamino)phenyl]methyl]-2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzamide?
The InChIKey is QRABPZCUSPOQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-13-3-4-14(2)26(13)17-9-10-19(22)18(11-17)20(27)24-12-15-5-7-16(8-6-15)25-21(23)28/h3-11H,12H2,1-2H3,(H,24,27)(H3,23,25,28).
What are the key properties of N-[[4-(carbamoylamino)phenyl]methyl]-2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzamide?
N-[[4-(carbamoylamino)phenyl]methyl]-2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzamide has a molecular weight of 396.88 g/mol, XLogP of 4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(carbamoylamino)phenyl]methyl]-2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzamide is sourced from PubChem (CID 55509482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).