4-bromo-N-[2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylcarbamoylamino]ethyl]benzamide

C20H24BrN5O2 — CID 60544339

IUPAC4-bromo-N-[2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylcarbamoylamino]ethyl]benzamide
SMILESO=C(NCCNC(=O)c1ccc(Br)cc1)NCc1ccnc(N2CCCC2)c1
InChIInChI=1S/C20H24BrN5O2/c21-17-5-3-16(4-6-17)19(27)23-9-10-24-20(28)25-14-15-7-8-22-18(13-15)26-11-1-2-12-26/h3-8,13H,1-2,9-12,14H2,(H,23,27)(H2,24,25,28)
InChIKeyUIIGQXXDLXDJME-UHFFFAOYSA-N
MW446.35 g/mol
LogP2.67
Rot. Bonds7

About 4-bromo-N-[2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylcarbamoylamino]ethyl]benzamide

4-bromo-N-[2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylcarbamoylamino]ethyl]benzamide (PubChem CID 60544339) has the molecular formula C20H24BrN5O2 and a molecular weight of 446.35 g/mol. Its IUPAC name is 4-bromo-N-[2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylcarbamoylamino]ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylcarbamoylamino]ethyl]benzamide
PubChem CID60544339
Molecular FormulaC20H24BrN5O2
Molecular Weight446.35 g/mol
Exact Mass445.11
IUPAC Name4-bromo-N-[2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylcarbamoylamino]ethyl]benzamide
SMILESO=C(NCCNC(=O)c1ccc(Br)cc1)NCc1ccnc(N2CCCC2)c1
InChIInChI=1S/C20H24BrN5O2/c21-17-5-3-16(4-6-17)19(27)23-9-10-24-20(28)25-14-15-7-8-22-18(13-15)26-11-1-2-12-26/h3-8,13H,1-2,9-12,14H2,(H,23,27)(H2,24,25,28)
InChIKeyUIIGQXXDLXDJME-UHFFFAOYSA-N
XLogP2.67
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
CID 55522332
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2-cyclopentylethyl)urea
CID 86898877
methyl 4-[[(2-piperidin-1-yl-4-pyridinyl)methylcarbamoylamino]methyl]benzoate
CID 55770129
N,N-diethyl-3-[(2-piperidin-1-yl-4-pyridinyl)methylcarbamoylamino]propanamide
CID 55933714
4-(methylsulfonylmethyl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
CID 36753625
4-[4-[(2-pyrrolidin-1-yl-4-pyridinyl)methylcarbamoyl]phenoxy]benzamide
CID 56545956
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[2-[ethyl(methyl)amino]ethyl]urea
CID 86899195
1-[(1-hydroxycycloheptyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 111426686
1-[2-(3-fluorophenyl)ethyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 36962409
N-[3-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-oxopropyl]-4-bromobenzamide
CID 55845967
N-[2-[[2-(azepan-1-yl)-4-pyridinyl]methylamino]-2-oxoethyl]-4-phenylbenzamide
CID 86899036
2-oxo-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3,4-dihydro-1H-quinoline-6-carboxamide
CID 87020230

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylcarbamoylamino]ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylcarbamoylamino]ethyl]benzamide (CID 60544339) is 4-bromo-N-[2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylcarbamoylamino]ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylcarbamoylamino]ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylcarbamoylamino]ethyl]benzamide is O=C(NCCNC(=O)c1ccc(Br)cc1)NCc1ccnc(N2CCCC2)c1.
What is the InChIKey of 4-bromo-N-[2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylcarbamoylamino]ethyl]benzamide?
The InChIKey is UIIGQXXDLXDJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O2/c21-17-5-3-16(4-6-17)19(27)23-9-10-24-20(28)25-14-15-7-8-22-18(13-15)26-11-1-2-12-26/h3-8,13H,1-2,9-12,14H2,(H,23,27)(H2,24,25,28).
What are the key properties of 4-bromo-N-[2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylcarbamoylamino]ethyl]benzamide?
4-bromo-N-[2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylcarbamoylamino]ethyl]benzamide has a molecular weight of 446.35 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylcarbamoylamino]ethyl]benzamide is sourced from PubChem (CID 60544339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).