1,1-bis[(2S)-butan-2-yl]-3-(3-chlorophenyl)urea

C15H23ClN2O — CID 40636276

IUPAC1,1-bis[(2S)-butan-2-yl]-3-(3-chlorophenyl)urea
SMILESCC[C@H](C)N(C(=O)Nc1cccc(Cl)c1)[C@@H](C)CC
InChIInChI=1S/C15H23ClN2O/c1-5-11(3)18(12(4)6-2)15(19)17-14-9-7-8-13(16)10-14/h7-12H,5-6H2,1-4H3,(H,17,19)/t11-,12-/m0/s1
InChIKeyREKVKNVVMCDMRK-RYUDHWBXSA-N
MW282.81 g/mol
LogP4.77
Rot. Bonds5

About 1,1-bis[(2S)-butan-2-yl]-3-(3-chlorophenyl)urea

1,1-bis[(2S)-butan-2-yl]-3-(3-chlorophenyl)urea (PubChem CID 40636276) has the molecular formula C15H23ClN2O and a molecular weight of 282.81 g/mol. Its IUPAC name is 1,1-bis[(2S)-butan-2-yl]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1,1-bis[(2S)-butan-2-yl]-3-(3-chlorophenyl)urea
PubChem CID40636276
Molecular FormulaC15H23ClN2O
Molecular Weight282.81 g/mol
Exact Mass282.15
IUPAC Name1,1-bis[(2S)-butan-2-yl]-3-(3-chlorophenyl)urea
SMILESCC[C@H](C)N(C(=O)Nc1cccc(Cl)c1)[C@@H](C)CC
InChIInChI=1S/C15H23ClN2O/c1-5-11(3)18(12(4)6-2)15(19)17-14-9-7-8-13(16)10-14/h7-12H,5-6H2,1-4H3,(H,17,19)/t11-,12-/m0/s1
InChIKeyREKVKNVVMCDMRK-RYUDHWBXSA-N
XLogP4.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(3-chlorophenyl)-2-methylbutanamide
CID 4636150
1-[(2R)-butan-2-yl]-3-(3-chlorophenyl)urea
CID 1376673
3-[acetyl(butan-2-yl)amino]-N-(3-chlorophenyl)propanamide
CID 113116225
(2S)-2-amino-N-(3-chlorophenyl)butanamide;hydrochloride
CID 119262061
1-(4-butan-2-ylphenyl)-3-(3-chlorophenyl)urea
CID 2930662
(2S)-2-chloro-N-(3-chlorophenyl)propanamide
CID 2404784
1-N-butan-2-yl-2-N-(3-chlorophenyl)cyclopropane-1,2-dicarboxamide
CID 109131711
1-(4-aminocyclohexyl)-3-(3-chlorophenyl)-1-ethylurea
CID 79115256
[3-[[[(2S)-butan-2-yl]-[(3-chlorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7361466
1-(3-chlorophenyl)-3-(3-oxopentan-2-yl)urea
CID 64993875
N-(3-chlorophenyl)-2-[cyclopropyl(1-cyclopropylethyl)amino]acetamide
CID 46602371
1-(3-amino-3-sulfanylidenepropyl)-3-(3-chlorophenyl)-1-propan-2-ylurea
CID 54998142

Frequently Asked Questions

What is the IUPAC name of 1,1-bis[(2S)-butan-2-yl]-3-(3-chlorophenyl)urea?
The IUPAC name of 1,1-bis[(2S)-butan-2-yl]-3-(3-chlorophenyl)urea (CID 40636276) is 1,1-bis[(2S)-butan-2-yl]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1,1-bis[(2S)-butan-2-yl]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1,1-bis[(2S)-butan-2-yl]-3-(3-chlorophenyl)urea is CC[C@H](C)N(C(=O)Nc1cccc(Cl)c1)[C@@H](C)CC.
What is the InChIKey of 1,1-bis[(2S)-butan-2-yl]-3-(3-chlorophenyl)urea?
The InChIKey is REKVKNVVMCDMRK-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H23ClN2O/c1-5-11(3)18(12(4)6-2)15(19)17-14-9-7-8-13(16)10-14/h7-12H,5-6H2,1-4H3,(H,17,19)/t11-,12-/m0/s1.
What are the key properties of 1,1-bis[(2S)-butan-2-yl]-3-(3-chlorophenyl)urea?
1,1-bis[(2S)-butan-2-yl]-3-(3-chlorophenyl)urea has a molecular weight of 282.81 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[(2S)-butan-2-yl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 40636276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).