1-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-3-[1-(1H-pyrrol-2-yl)ethyl]urea

C21H27BrN4O2 — CID 69231648

IUPAC1-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-3-[1-(1H-pyrrol-2-yl)ethyl]urea
SMILESCC(NC(=O)Nc1ccc(Br)cc1C(=O)N1C[C@H](C)C[C@H](C)C1)c1ccc[nH]1
InChIInChI=1S/C21H27BrN4O2/c1-13-9-14(2)12-26(11-13)20(27)17-10-16(22)6-7-19(17)25-21(28)24-15(3)18-5-4-8-23-18/h4-8,10,13-15,23H,9,11-12H2,1-3H3,(H2,24,25,28)/t13-,14+,15?
InChIKeyKRZHHYDWPMIZGN-YIONKMFJSA-N
MW447.38 g/mol
LogP4.78
Rot. Bonds4

About 1-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-3-[1-(1H-pyrrol-2-yl)ethyl]urea

1-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-3-[1-(1H-pyrrol-2-yl)ethyl]urea (PubChem CID 69231648) has the molecular formula C21H27BrN4O2 and a molecular weight of 447.38 g/mol. Its IUPAC name is 1-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-3-[1-(1H-pyrrol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-3-[1-(1H-pyrrol-2-yl)ethyl]urea
PubChem CID69231648
Molecular FormulaC21H27BrN4O2
Molecular Weight447.38 g/mol
Exact Mass446.13
IUPAC Name1-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-3-[1-(1H-pyrrol-2-yl)ethyl]urea
SMILESCC(NC(=O)Nc1ccc(Br)cc1C(=O)N1C[C@H](C)C[C@H](C)C1)c1ccc[nH]1
InChIInChI=1S/C21H27BrN4O2/c1-13-9-14(2)12-26(11-13)20(27)17-10-16(22)6-7-19(17)25-21(28)24-15(3)18-5-4-8-23-18/h4-8,10,13-15,23H,9,11-12H2,1-3H3,(H2,24,25,28)/t13-,14+,15?
InChIKeyKRZHHYDWPMIZGN-YIONKMFJSA-N
XLogP4.78
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-acetamido-N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]butanamide
CID 69231662
N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]pyrrolidine-2-carboxamide
CID 69170809
N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxobutanamide
CID 143735227
5-bromo-2-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 62074012
N-[2-[4-bromo-2-[(5R)-3,5-dimethylpiperidine-1-carbonyl]anilino]prop-2-enyl]pyridine-3-carboxamide
CID 143735206
N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-2-methylsulfanylpropanamide
CID 60547227
(3S,5S)-N-(4-bromo-2-methylphenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 51945173
6-[1-[4-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-1,3-diazinane-2,4-dione
CID 89246983
5-bromo-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid
CID 114548823
N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119717968
5-bromo-N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 46437154
4-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]anilino]-N-methyl-N-[(2E,4Z)-2-methylhexa-2,4-dienyl]pent-4-enamide
CID 89247092

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-3-[1-(1H-pyrrol-2-yl)ethyl]urea?
The IUPAC name of 1-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-3-[1-(1H-pyrrol-2-yl)ethyl]urea (CID 69231648) is 1-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-3-[1-(1H-pyrrol-2-yl)ethyl]urea.
What is the SMILES notation for 1-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-3-[1-(1H-pyrrol-2-yl)ethyl]urea?
The canonical SMILES for 1-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-3-[1-(1H-pyrrol-2-yl)ethyl]urea is CC(NC(=O)Nc1ccc(Br)cc1C(=O)N1C[C@H](C)C[C@H](C)C1)c1ccc[nH]1.
What is the InChIKey of 1-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-3-[1-(1H-pyrrol-2-yl)ethyl]urea?
The InChIKey is KRZHHYDWPMIZGN-YIONKMFJSA-N. The full InChI is InChI=1S/C21H27BrN4O2/c1-13-9-14(2)12-26(11-13)20(27)17-10-16(22)6-7-19(17)25-21(28)24-15(3)18-5-4-8-23-18/h4-8,10,13-15,23H,9,11-12H2,1-3H3,(H2,24,25,28)/t13-,14+,15?.
What are the key properties of 1-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-3-[1-(1H-pyrrol-2-yl)ethyl]urea?
1-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-3-[1-(1H-pyrrol-2-yl)ethyl]urea has a molecular weight of 447.38 g/mol, XLogP of 4.78, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-3-[1-(1H-pyrrol-2-yl)ethyl]urea is sourced from PubChem (CID 69231648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).