5-[(2-bromophenyl)carbamoylamino]-N-cyclopropyl-2-pyrrolidin-1-ylbenzamide

C21H23BrN4O2 — CID 1065599

IUPAC5-[(2-bromophenyl)carbamoylamino]-N-cyclopropyl-2-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(N2CCCC2)c(C(=O)NC2CC2)c1)Nc1ccccc1Br
InChIInChI=1S/C21H23BrN4O2/c22-17-5-1-2-6-18(17)25-21(28)24-15-9-10-19(26-11-3-4-12-26)16(13-15)20(27)23-14-7-8-14/h1-2,5-6,9-10,13-14H,3-4,7-8,11-12H2,(H,23,27)(H2,24,25,28)
InChIKeyICCGFNGAQSQHIM-UHFFFAOYSA-N
MW443.35 g/mol
LogP4.59
Rot. Bonds5

About 5-[(2-bromophenyl)carbamoylamino]-N-cyclopropyl-2-pyrrolidin-1-ylbenzamide

5-[(2-bromophenyl)carbamoylamino]-N-cyclopropyl-2-pyrrolidin-1-ylbenzamide (PubChem CID 1065599) has the molecular formula C21H23BrN4O2 and a molecular weight of 443.35 g/mol. Its IUPAC name is 5-[(2-bromophenyl)carbamoylamino]-N-cyclopropyl-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-[(2-bromophenyl)carbamoylamino]-N-cyclopropyl-2-pyrrolidin-1-ylbenzamide
PubChem CID1065599
Molecular FormulaC21H23BrN4O2
Molecular Weight443.35 g/mol
Exact Mass442.10
IUPAC Name5-[(2-bromophenyl)carbamoylamino]-N-cyclopropyl-2-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(N2CCCC2)c(C(=O)NC2CC2)c1)Nc1ccccc1Br
InChIInChI=1S/C21H23BrN4O2/c22-17-5-1-2-6-18(17)25-21(28)24-15-9-10-19(26-11-3-4-12-26)16(13-15)20(27)23-14-7-8-14/h1-2,5-6,9-10,13-14H,3-4,7-8,11-12H2,(H,23,27)(H2,24,25,28)
InChIKeyICCGFNGAQSQHIM-UHFFFAOYSA-N
XLogP4.59
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-5-[(2-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1065611
1-(2-bromophenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
CID 1064177
N-cyclopropyl-5-[(4-methylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1065596
N-cyclopropyl-5-[(4-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1065604
5-[[(2S)-2-chloro-2-phenylacetyl]amino]-N-cyclopropyl-2-piperidin-1-ylbenzamide
CID 1066243
5-benzamido-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 1064478
N-[3-(cyclopropylcarbamoyl)-4-pyrrolidin-1-ylphenyl]naphthalene-1-carboxamide
CID 42755975
5-(tert-butylcarbamoylamino)-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 42752999
N-cyclopropyl-5-[[(2R)-2-phenylbutanoyl]amino]-2-piperidin-1-ylbenzamide
CID 1066233
5-[(2-chloro-2-phenylacetyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 42752807
5-[(2-bromobenzoyl)amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 1066531
N-[3-[(2-bromophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide
CID 46326414

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromophenyl)carbamoylamino]-N-cyclopropyl-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-[(2-bromophenyl)carbamoylamino]-N-cyclopropyl-2-pyrrolidin-1-ylbenzamide (CID 1065599) is 5-[(2-bromophenyl)carbamoylamino]-N-cyclopropyl-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-[(2-bromophenyl)carbamoylamino]-N-cyclopropyl-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-[(2-bromophenyl)carbamoylamino]-N-cyclopropyl-2-pyrrolidin-1-ylbenzamide is O=C(Nc1ccc(N2CCCC2)c(C(=O)NC2CC2)c1)Nc1ccccc1Br.
What is the InChIKey of 5-[(2-bromophenyl)carbamoylamino]-N-cyclopropyl-2-pyrrolidin-1-ylbenzamide?
The InChIKey is ICCGFNGAQSQHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O2/c22-17-5-1-2-6-18(17)25-21(28)24-15-9-10-19(26-11-3-4-12-26)16(13-15)20(27)23-14-7-8-14/h1-2,5-6,9-10,13-14H,3-4,7-8,11-12H2,(H,23,27)(H2,24,25,28).
What are the key properties of 5-[(2-bromophenyl)carbamoylamino]-N-cyclopropyl-2-pyrrolidin-1-ylbenzamide?
5-[(2-bromophenyl)carbamoylamino]-N-cyclopropyl-2-pyrrolidin-1-ylbenzamide has a molecular weight of 443.35 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromophenyl)carbamoylamino]-N-cyclopropyl-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 1065599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).