(3S)-3-(chloroamino)-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one

C20H20ClN3O — CID 89070857

IUPAC(3S)-3-(chloroamino)-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one
SMILESCc1ccc(-c2ccc(CC(=O)[C@H](Cc3cnc[nH]3)NCl)cc2)cc1
InChIInChI=1S/C20H20ClN3O/c1-14-2-6-16(7-3-14)17-8-4-15(5-9-17)10-20(25)19(24-21)11-18-12-22-13-23-18/h2-9,12-13,19,24H,10-11H2,1H3,(H,22,23)/t19-/m0/s1
InChIKeyXLZSYOIBCMHDAN-IBGZPJMESA-N
MW353.85 g/mol
LogP3.85
Rot. Bonds7

About (3S)-3-(chloroamino)-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one

(3S)-3-(chloroamino)-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one (PubChem CID 89070857) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is (3S)-3-(chloroamino)-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one.

Molecular Properties

Compound Name(3S)-3-(chloroamino)-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one
PubChem CID89070857
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name(3S)-3-(chloroamino)-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one
SMILESCc1ccc(-c2ccc(CC(=O)[C@H](Cc3cnc[nH]3)NCl)cc2)cc1
InChIInChI=1S/C20H20ClN3O/c1-14-2-6-16(7-3-14)17-8-4-15(5-9-17)10-20(25)19(24-21)11-18-12-22-13-23-18/h2-9,12-13,19,24H,10-11H2,1H3,(H,22,23)/t19-/m0/s1
InChIKeyXLZSYOIBCMHDAN-IBGZPJMESA-N
XLogP3.85
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-(1H-imidazol-5-yl)-3-methyl-1-[4-(4-methylphenyl)phenyl]butan-2-one
CID 129208407
3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one
CID 70890355
3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-phenylphenyl)phenyl]butan-2-one
CID 70890206
(4-methylphenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 68601582
(3S)-4-(1H-imidazol-5-yl)-3-(methylamino)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one
CID 129207964
CID 162305209
CID 162305209
(3S)-3-amino-1-[4-[4-(4-butylphenyl)phenyl]phenyl]-4-(1H-imidazol-5-yl)butan-2-one
CID 46207111
3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 16778480
(2S,3R)-N,3-dihydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]butanamide
CID 59697828
(2R)-2-[[2-(4-aminophenyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870457
(3R)-3-amino-4-(1H-imidazol-5-yl)-1-phenylbutan-2-one
CID 22803161
4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide;methane
CID 158237152

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(chloroamino)-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one?
The IUPAC name of (3S)-3-(chloroamino)-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one (CID 89070857) is (3S)-3-(chloroamino)-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one.
What is the SMILES notation for (3S)-3-(chloroamino)-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one?
The canonical SMILES for (3S)-3-(chloroamino)-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one is Cc1ccc(-c2ccc(CC(=O)[C@H](Cc3cnc[nH]3)NCl)cc2)cc1.
What is the InChIKey of (3S)-3-(chloroamino)-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one?
The InChIKey is XLZSYOIBCMHDAN-IBGZPJMESA-N. The full InChI is InChI=1S/C20H20ClN3O/c1-14-2-6-16(7-3-14)17-8-4-15(5-9-17)10-20(25)19(24-21)11-18-12-22-13-23-18/h2-9,12-13,19,24H,10-11H2,1H3,(H,22,23)/t19-/m0/s1.
What are the key properties of (3S)-3-(chloroamino)-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one?
(3S)-3-(chloroamino)-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one has a molecular weight of 353.85 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(chloroamino)-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one is sourced from PubChem (CID 89070857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).