4-(chloromethyl)-N-[3-(cyanomethylamino)-2-naphthalen-2-yl-3-oxopropyl]benzamide

C23H20ClN3O2 — CID 87994144

IUPAC4-(chloromethyl)-N-[3-(cyanomethylamino)-2-naphthalen-2-yl-3-oxopropyl]benzamide
SMILESN#CCNC(=O)C(CNC(=O)c1ccc(CCl)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C23H20ClN3O2/c24-14-16-5-7-18(8-6-16)22(28)27-15-21(23(29)26-12-11-25)20-10-9-17-3-1-2-4-19(17)13-20/h1-10,13,21H,12,14-15H2,(H,26,29)(H,27,28)
InChIKeyCXTODCCDCFUXED-UHFFFAOYSA-N
MW405.89 g/mol
LogP3.73
Rot. Bonds7

About 4-(chloromethyl)-N-[3-(cyanomethylamino)-2-naphthalen-2-yl-3-oxopropyl]benzamide

4-(chloromethyl)-N-[3-(cyanomethylamino)-2-naphthalen-2-yl-3-oxopropyl]benzamide (PubChem CID 87994144) has the molecular formula C23H20ClN3O2 and a molecular weight of 405.89 g/mol. Its IUPAC name is 4-(chloromethyl)-N-[3-(cyanomethylamino)-2-naphthalen-2-yl-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-(chloromethyl)-N-[3-(cyanomethylamino)-2-naphthalen-2-yl-3-oxopropyl]benzamide
PubChem CID87994144
Molecular FormulaC23H20ClN3O2
Molecular Weight405.89 g/mol
Exact Mass405.12
IUPAC Name4-(chloromethyl)-N-[3-(cyanomethylamino)-2-naphthalen-2-yl-3-oxopropyl]benzamide
SMILESN#CCNC(=O)C(CNC(=O)c1ccc(CCl)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C23H20ClN3O2/c24-14-16-5-7-18(8-6-16)22(28)27-15-21(23(29)26-12-11-25)20-10-9-17-3-1-2-4-19(17)13-20/h1-10,13,21H,12,14-15H2,(H,26,29)(H,27,28)
InChIKeyCXTODCCDCFUXED-UHFFFAOYSA-N
XLogP3.73
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(cyanomethylamino)-2-(4-hydroxy-3,5-diiodophenyl)-3-oxopropyl]-4-(trifluoromethoxy)benzamide
CID 87967048
N-(cyanomethyl)-4-methyl-2-phenylpentanamide
CID 173145638
[3-(cyanomethylamino)-1-naphthalen-2-yl-3-oxopropyl]carbamic acid
CID 91232586
2-[[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]benzoic acid
CID 58752372
N-(naphthalen-2-ylmethyl)benzamide
CID 47161333
N-(2-chloro-2-phenylethyl)-4-methoxybenzamide
CID 114296068
N-(4-chloro-2-ethylbutyl)naphthalene-2-carboxamide
CID 114306557
4-methyl-2-naphthalen-2-ylpentanoic acid
CID 54477032
4-acetamido-N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]benzamide
CID 87994140
N-[(1R)-2-hydroxy-1-naphthalen-2-ylethyl]benzamide
CID 58633293
cyanomethyl N-[1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 87927155
methyl (2R)-2-naphthalen-2-yl-4-oxo-4-phenylbutanoate
CID 177394965

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-[3-(cyanomethylamino)-2-naphthalen-2-yl-3-oxopropyl]benzamide?
The IUPAC name of 4-(chloromethyl)-N-[3-(cyanomethylamino)-2-naphthalen-2-yl-3-oxopropyl]benzamide (CID 87994144) is 4-(chloromethyl)-N-[3-(cyanomethylamino)-2-naphthalen-2-yl-3-oxopropyl]benzamide.
What is the SMILES notation for 4-(chloromethyl)-N-[3-(cyanomethylamino)-2-naphthalen-2-yl-3-oxopropyl]benzamide?
The canonical SMILES for 4-(chloromethyl)-N-[3-(cyanomethylamino)-2-naphthalen-2-yl-3-oxopropyl]benzamide is N#CCNC(=O)C(CNC(=O)c1ccc(CCl)cc1)c1ccc2ccccc2c1.
What is the InChIKey of 4-(chloromethyl)-N-[3-(cyanomethylamino)-2-naphthalen-2-yl-3-oxopropyl]benzamide?
The InChIKey is CXTODCCDCFUXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2/c24-14-16-5-7-18(8-6-16)22(28)27-15-21(23(29)26-12-11-25)20-10-9-17-3-1-2-4-19(17)13-20/h1-10,13,21H,12,14-15H2,(H,26,29)(H,27,28).
What are the key properties of 4-(chloromethyl)-N-[3-(cyanomethylamino)-2-naphthalen-2-yl-3-oxopropyl]benzamide?
4-(chloromethyl)-N-[3-(cyanomethylamino)-2-naphthalen-2-yl-3-oxopropyl]benzamide has a molecular weight of 405.89 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-[3-(cyanomethylamino)-2-naphthalen-2-yl-3-oxopropyl]benzamide is sourced from PubChem (CID 87994144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).