1-(2-bromophenyl)-3-[(2S)-2-(diethylamino)-4-methylpentyl]urea

C17H28BrN3O — CID 52590736

IUPAC1-(2-bromophenyl)-3-[(2S)-2-(diethylamino)-4-methylpentyl]urea
SMILESCCN(CC)[C@H](CNC(=O)Nc1ccccc1Br)CC(C)C
InChIInChI=1S/C17H28BrN3O/c1-5-21(6-2)14(11-13(3)4)12-19-17(22)20-16-10-8-7-9-15(16)18/h7-10,13-14H,5-6,11-12H2,1-4H3,(H2,19,20,22)/t14-/m0/s1
InChIKeyNXDFTCHCPLYDBL-AWEZNQCLSA-N
MW370.34 g/mol
LogP4.33
Rot. Bonds8

About 1-(2-bromophenyl)-3-[(2S)-2-(diethylamino)-4-methylpentyl]urea

1-(2-bromophenyl)-3-[(2S)-2-(diethylamino)-4-methylpentyl]urea (PubChem CID 52590736) has the molecular formula C17H28BrN3O and a molecular weight of 370.34 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[(2S)-2-(diethylamino)-4-methylpentyl]urea.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[(2S)-2-(diethylamino)-4-methylpentyl]urea
PubChem CID52590736
Molecular FormulaC17H28BrN3O
Molecular Weight370.34 g/mol
Exact Mass369.14
IUPAC Name1-(2-bromophenyl)-3-[(2S)-2-(diethylamino)-4-methylpentyl]urea
SMILESCCN(CC)[C@H](CNC(=O)Nc1ccccc1Br)CC(C)C
InChIInChI=1S/C17H28BrN3O/c1-5-21(6-2)14(11-13(3)4)12-19-17(22)20-16-10-8-7-9-15(16)18/h7-10,13-14H,5-6,11-12H2,1-4H3,(H2,19,20,22)/t14-/m0/s1
InChIKeyNXDFTCHCPLYDBL-AWEZNQCLSA-N
XLogP4.33
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.34
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(2-nitrophenyl)urea
CID 25474622
1-(2-bromo-4,5-dimethoxyphenyl)-3-[2-(diethylamino)-4-methylpentyl]urea
CID 60569752
1-(2-bromophenyl)-3-(2-hydroxypropyl)urea
CID 117235730
1-[2-(diethylamino)-4-methylpentyl]-3-(2-methoxy-4-methylphenyl)urea
CID 60545361
1-(2-bromophenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111472557
5-[(2-bromophenyl)carbamoylamino]-4-methylpentanoic acid
CID 82688840
3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]butanoic acid
CID 62827479
2-[[(2-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107473882
1-(2-bromophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120348
N-[2-(diethylamino)-4-methylpentyl]furan-2-carboxamide
CID 86984929
1-(2-bromophenyl)-3-pentan-3-ylurea
CID 108888381
1-(2-bromophenyl)-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
CID 109388620

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[(2S)-2-(diethylamino)-4-methylpentyl]urea?
The IUPAC name of 1-(2-bromophenyl)-3-[(2S)-2-(diethylamino)-4-methylpentyl]urea (CID 52590736) is 1-(2-bromophenyl)-3-[(2S)-2-(diethylamino)-4-methylpentyl]urea.
What is the SMILES notation for 1-(2-bromophenyl)-3-[(2S)-2-(diethylamino)-4-methylpentyl]urea?
The canonical SMILES for 1-(2-bromophenyl)-3-[(2S)-2-(diethylamino)-4-methylpentyl]urea is CCN(CC)[C@H](CNC(=O)Nc1ccccc1Br)CC(C)C.
What is the InChIKey of 1-(2-bromophenyl)-3-[(2S)-2-(diethylamino)-4-methylpentyl]urea?
The InChIKey is NXDFTCHCPLYDBL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H28BrN3O/c1-5-21(6-2)14(11-13(3)4)12-19-17(22)20-16-10-8-7-9-15(16)18/h7-10,13-14H,5-6,11-12H2,1-4H3,(H2,19,20,22)/t14-/m0/s1.
What are the key properties of 1-(2-bromophenyl)-3-[(2S)-2-(diethylamino)-4-methylpentyl]urea?
1-(2-bromophenyl)-3-[(2S)-2-(diethylamino)-4-methylpentyl]urea has a molecular weight of 370.34 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-[(2S)-2-(diethylamino)-4-methylpentyl]urea is sourced from PubChem (CID 52590736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).