[(1R)-1-(3-bromophenyl)-3-[(4R)-4-methylazepan-1-yl]-3-oxopropyl]urea

C17H24BrN3O2 — CID 95021250

IUPAC[(1R)-1-(3-bromophenyl)-3-[(4R)-4-methylazepan-1-yl]-3-oxopropyl]urea
SMILESC[C@@H]1CCCN(C(=O)C[C@@H](NC(N)=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C17H24BrN3O2/c1-12-4-3-8-21(9-7-12)16(22)11-15(20-17(19)23)13-5-2-6-14(18)10-13/h2,5-6,10,12,15H,3-4,7-9,11H2,1H3,(H3,19,20,23)/t12-,15-/m1/s1
InChIKeyAUENOKKQRSEOHT-IUODEOHRSA-N
MW382.30 g/mol
LogP3.20
Rot. Bonds4

About [(1R)-1-(3-bromophenyl)-3-[(4R)-4-methylazepan-1-yl]-3-oxopropyl]urea

[(1R)-1-(3-bromophenyl)-3-[(4R)-4-methylazepan-1-yl]-3-oxopropyl]urea (PubChem CID 95021250) has the molecular formula C17H24BrN3O2 and a molecular weight of 382.30 g/mol. Its IUPAC name is [(1R)-1-(3-bromophenyl)-3-[(4R)-4-methylazepan-1-yl]-3-oxopropyl]urea.

Molecular Properties

Compound Name[(1R)-1-(3-bromophenyl)-3-[(4R)-4-methylazepan-1-yl]-3-oxopropyl]urea
PubChem CID95021250
Molecular FormulaC17H24BrN3O2
Molecular Weight382.30 g/mol
Exact Mass381.11
IUPAC Name[(1R)-1-(3-bromophenyl)-3-[(4R)-4-methylazepan-1-yl]-3-oxopropyl]urea
SMILESC[C@@H]1CCCN(C(=O)C[C@@H](NC(N)=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C17H24BrN3O2/c1-12-4-3-8-21(9-7-12)16(22)11-15(20-17(19)23)13-5-2-6-14(18)10-13/h2,5-6,10,12,15H,3-4,7-9,11H2,1H3,(H3,19,20,23)/t12-,15-/m1/s1
InChIKeyAUENOKKQRSEOHT-IUODEOHRSA-N
XLogP3.20
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R)-1-(3-bromophenyl)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]urea
CID 30455126
(3R)-3-(3-bromophenyl)-3-(carbamoylamino)-N-cyclohexylpropanamide
CID 32704367
N-[1-(3-chlorophenyl)-3-(3-methylpiperidin-1-yl)-3-oxopropyl]acetamide
CID 110676816
3-(4-aminophenyl)-1-(4-methylazepan-1-yl)butan-1-one
CID 104502625
(3R)-3-(3-bromophenyl)-3-(carbamoylamino)-N-(2-piperidin-1-ylphenyl)propanamide
CID 30284468
N-(3-bromophenyl)-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
CID 108942837
[3-(1,4-diazepan-1-yl)-3-oxo-1-(3-phenoxyphenyl)propyl]urea;hydrochloride
CID 119415336
(3S)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 38713066
3-(carbamoylamino)-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(3-methylphenyl)propanamide
CID 47029153
3-bromo-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 29262191
(4S)-N-[(1S)-3-(dimethylamino)-3-oxo-1-phenylpropyl]-4-methylazepane-1-carboxamide
CID 97023611
2,6-difluoro-N-[2-(4-methylazepan-1-yl)-2-oxoethyl]benzenesulfonamide
CID 146122653

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-bromophenyl)-3-[(4R)-4-methylazepan-1-yl]-3-oxopropyl]urea?
The IUPAC name of [(1R)-1-(3-bromophenyl)-3-[(4R)-4-methylazepan-1-yl]-3-oxopropyl]urea (CID 95021250) is [(1R)-1-(3-bromophenyl)-3-[(4R)-4-methylazepan-1-yl]-3-oxopropyl]urea.
What is the SMILES notation for [(1R)-1-(3-bromophenyl)-3-[(4R)-4-methylazepan-1-yl]-3-oxopropyl]urea?
The canonical SMILES for [(1R)-1-(3-bromophenyl)-3-[(4R)-4-methylazepan-1-yl]-3-oxopropyl]urea is C[C@@H]1CCCN(C(=O)C[C@@H](NC(N)=O)c2cccc(Br)c2)CC1.
What is the InChIKey of [(1R)-1-(3-bromophenyl)-3-[(4R)-4-methylazepan-1-yl]-3-oxopropyl]urea?
The InChIKey is AUENOKKQRSEOHT-IUODEOHRSA-N. The full InChI is InChI=1S/C17H24BrN3O2/c1-12-4-3-8-21(9-7-12)16(22)11-15(20-17(19)23)13-5-2-6-14(18)10-13/h2,5-6,10,12,15H,3-4,7-9,11H2,1H3,(H3,19,20,23)/t12-,15-/m1/s1.
What are the key properties of [(1R)-1-(3-bromophenyl)-3-[(4R)-4-methylazepan-1-yl]-3-oxopropyl]urea?
[(1R)-1-(3-bromophenyl)-3-[(4R)-4-methylazepan-1-yl]-3-oxopropyl]urea has a molecular weight of 382.30 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-bromophenyl)-3-[(4R)-4-methylazepan-1-yl]-3-oxopropyl]urea is sourced from PubChem (CID 95021250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).