3,4-dichloro-N-[(2S)-1-(cyanomethylamino)-3-(3-methylphenyl)-1-oxopropan-2-yl]benzamide

C19H17Cl2N3O2 — CID 11132900

IUPAC3,4-dichloro-N-[(2S)-1-(cyanomethylamino)-3-(3-methylphenyl)-1-oxopropan-2-yl]benzamide
SMILESCc1cccc(C[C@H](NC(=O)c2ccc(Cl)c(Cl)c2)C(=O)NCC#N)c1
InChIInChI=1S/C19H17Cl2N3O2/c1-12-3-2-4-13(9-12)10-17(19(26)23-8-7-22)24-18(25)14-5-6-15(20)16(21)11-14/h2-6,9,11,17H,8,10H2,1H3,(H,23,26)(H,24,25)/t17-/m0/s1
InChIKeyHPOGZLUVMBHGQK-KRWDZBQOSA-N
MW390.27 g/mol
LogP3.28
Rot. Bonds6

About 3,4-dichloro-N-[(2S)-1-(cyanomethylamino)-3-(3-methylphenyl)-1-oxopropan-2-yl]benzamide

3,4-dichloro-N-[(2S)-1-(cyanomethylamino)-3-(3-methylphenyl)-1-oxopropan-2-yl]benzamide (PubChem CID 11132900) has the molecular formula C19H17Cl2N3O2 and a molecular weight of 390.27 g/mol. Its IUPAC name is 3,4-dichloro-N-[(2S)-1-(cyanomethylamino)-3-(3-methylphenyl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(2S)-1-(cyanomethylamino)-3-(3-methylphenyl)-1-oxopropan-2-yl]benzamide
PubChem CID11132900
Molecular FormulaC19H17Cl2N3O2
Molecular Weight390.27 g/mol
Exact Mass389.07
IUPAC Name3,4-dichloro-N-[(2S)-1-(cyanomethylamino)-3-(3-methylphenyl)-1-oxopropan-2-yl]benzamide
SMILESCc1cccc(C[C@H](NC(=O)c2ccc(Cl)c(Cl)c2)C(=O)NCC#N)c1
InChIInChI=1S/C19H17Cl2N3O2/c1-12-3-2-4-13(9-12)10-17(19(26)23-8-7-22)24-18(25)14-5-6-15(20)16(21)11-14/h2-6,9,11,17H,8,10H2,1H3,(H,23,26)(H,24,25)/t17-/m0/s1
InChIKeyHPOGZLUVMBHGQK-KRWDZBQOSA-N
XLogP3.28
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(2S)-1-(cyanomethylamino)-3-(3-methylphenyl)-1-oxopropan-2-yl]benzamide?
The IUPAC name of 3,4-dichloro-N-[(2S)-1-(cyanomethylamino)-3-(3-methylphenyl)-1-oxopropan-2-yl]benzamide (CID 11132900) is 3,4-dichloro-N-[(2S)-1-(cyanomethylamino)-3-(3-methylphenyl)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[(2S)-1-(cyanomethylamino)-3-(3-methylphenyl)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[(2S)-1-(cyanomethylamino)-3-(3-methylphenyl)-1-oxopropan-2-yl]benzamide is Cc1cccc(C[C@H](NC(=O)c2ccc(Cl)c(Cl)c2)C(=O)NCC#N)c1.
What is the InChIKey of 3,4-dichloro-N-[(2S)-1-(cyanomethylamino)-3-(3-methylphenyl)-1-oxopropan-2-yl]benzamide?
The InChIKey is HPOGZLUVMBHGQK-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H17Cl2N3O2/c1-12-3-2-4-13(9-12)10-17(19(26)23-8-7-22)24-18(25)14-5-6-15(20)16(21)11-14/h2-6,9,11,17H,8,10H2,1H3,(H,23,26)(H,24,25)/t17-/m0/s1.
What are the key properties of 3,4-dichloro-N-[(2S)-1-(cyanomethylamino)-3-(3-methylphenyl)-1-oxopropan-2-yl]benzamide?
3,4-dichloro-N-[(2S)-1-(cyanomethylamino)-3-(3-methylphenyl)-1-oxopropan-2-yl]benzamide has a molecular weight of 390.27 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(2S)-1-(cyanomethylamino)-3-(3-methylphenyl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 11132900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).