5-[(4-bromophenyl)carbamoylamino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide

C22H27BrN4O2 — CID 1067188

IUPAC5-[(4-bromophenyl)carbamoylamino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)Nc2ccc(Br)cc2)ccc1N1CCCC1
InChIInChI=1S/C22H27BrN4O2/c1-3-26(4-2)21(28)19-15-18(11-12-20(19)27-13-5-6-14-27)25-22(29)24-17-9-7-16(23)8-10-17/h7-12,15H,3-6,13-14H2,1-2H3,(H2,24,25,29)
InChIKeyRQQUQLKDDHQQQD-UHFFFAOYSA-N
MW459.39 g/mol
LogP5.18
Rot. Bonds6

About 5-[(4-bromophenyl)carbamoylamino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide

5-[(4-bromophenyl)carbamoylamino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide (PubChem CID 1067188) has the molecular formula C22H27BrN4O2 and a molecular weight of 459.39 g/mol. Its IUPAC name is 5-[(4-bromophenyl)carbamoylamino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-[(4-bromophenyl)carbamoylamino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
PubChem CID1067188
Molecular FormulaC22H27BrN4O2
Molecular Weight459.39 g/mol
Exact Mass458.13
IUPAC Name5-[(4-bromophenyl)carbamoylamino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)Nc2ccc(Br)cc2)ccc1N1CCCC1
InChIInChI=1S/C22H27BrN4O2/c1-3-26(4-2)21(28)19-15-18(11-12-20(19)27-13-5-6-14-27)25-22(29)24-17-9-7-16(23)8-10-17/h7-12,15H,3-6,13-14H2,1-2H3,(H2,24,25,29)
InChIKeyRQQUQLKDDHQQQD-UHFFFAOYSA-N
XLogP5.18
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.39
LogP ≤ 55.18
H-Bond Donors ≤ 52
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,N-diethyl-5-[(4-methylphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1066991
5-[(4-chlorophenyl)carbamoylamino]-N,N-diethyl-2-piperidin-1-ylbenzamide
CID 1066980
5-[(3,4-difluorophenyl)carbamoylamino]-N,N-diethyl-2-piperidin-1-ylbenzamide
CID 1067019
N,N-diethyl-5-[(3-fluorophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1066998
N,N-diethyl-5-[(2-methylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1067210
5-(cyclopropanecarbonylamino)-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 771581
5-benzamido-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 42757077
N,N-diethyl-5-[(4-ethylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 1066044
5-[(4-chlorobenzoyl)amino]-N,N-diethyl-2-piperidin-1-ylbenzamide
CID 1066011
N-[3-(diethylcarbamoyl)-4-piperidin-1-ylphenyl]naphthalene-1-carboxamide
CID 1066031
5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 1066282
N,N-diethyl-2-pyrrolidin-1-yl-5-[(2-thiophen-2-ylacetyl)amino]benzamide
CID 1066262

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)carbamoylamino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-[(4-bromophenyl)carbamoylamino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide (CID 1067188) is 5-[(4-bromophenyl)carbamoylamino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-[(4-bromophenyl)carbamoylamino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-[(4-bromophenyl)carbamoylamino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide is CCN(CC)C(=O)c1cc(NC(=O)Nc2ccc(Br)cc2)ccc1N1CCCC1.
What is the InChIKey of 5-[(4-bromophenyl)carbamoylamino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide?
The InChIKey is RQQUQLKDDHQQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O2/c1-3-26(4-2)21(28)19-15-18(11-12-20(19)27-13-5-6-14-27)25-22(29)24-17-9-7-16(23)8-10-17/h7-12,15H,3-6,13-14H2,1-2H3,(H2,24,25,29).
What are the key properties of 5-[(4-bromophenyl)carbamoylamino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide?
5-[(4-bromophenyl)carbamoylamino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide has a molecular weight of 459.39 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)carbamoylamino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 1067188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).