N-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]butanamide

C21H20ClNO2 — CID 2876947

IUPACN-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]butanamide
SMILESCCCC(=O)NC(c1ccc(Cl)cc1)c1c(O)ccc2ccccc12
InChIInChI=1S/C21H20ClNO2/c1-2-5-19(25)23-21(15-8-11-16(22)12-9-15)20-17-7-4-3-6-14(17)10-13-18(20)24/h3-4,6-13,21,24H,2,5H2,1H3,(H,23,25)
InChIKeyOBSLLBGZNQWPID-UHFFFAOYSA-N
MW353.85 g/mol
LogP5.20
Rot. Bonds5

About N-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]butanamide

N-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]butanamide (PubChem CID 2876947) has the molecular formula C21H20ClNO2 and a molecular weight of 353.85 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]butanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]butanamide
PubChem CID2876947
Molecular FormulaC21H20ClNO2
Molecular Weight353.85 g/mol
Exact Mass353.12
IUPAC NameN-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]butanamide
SMILESCCCC(=O)NC(c1ccc(Cl)cc1)c1c(O)ccc2ccccc12
InChIInChI=1S/C21H20ClNO2/c1-2-5-19(25)23-21(15-8-11-16(22)12-9-15)20-17-7-4-3-6-14(17)10-13-18(20)24/h3-4,6-13,21,24H,2,5H2,1H3,(H,23,25)
InChIKeyOBSLLBGZNQWPID-UHFFFAOYSA-N
XLogP5.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.85
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[(R)-(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]acetamide
CID 767503
N-[(S)-(2,4-dichlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]pentanamide
CID 7432415
N-[(S)-(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-4-methoxybenzamide
CID 2278763
N-[(R)-[4-(dimethylamino)phenyl]-(2-hydroxynaphthalen-1-yl)methyl]propanamide
CID 877494
N-[(2-hydroxynaphthalen-1-yl)-(4-methylphenyl)methyl]acetamide
CID 2876968
2-chloro-N-[(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]acetamide
CID 44556782
[(2-hydroxynaphthalen-1-yl)-(4-hydroxyphenyl)methyl]urea
CID 101497401
N-[(R)-(4-chlorophenyl)-(2,7-dihydroxynaphthalen-1-yl)methyl]acetamide
CID 801283
N-[(2-hydroxynaphthalen-1-yl)-(2-methoxyphenyl)methyl]pentanamide
CID 3129256
N-[(S)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methylbutanamide
CID 1084523
N-[(S)-(2-hydroxynaphthalen-1-yl)-(4-methoxyphenyl)methyl]-2-methylpropanamide
CID 877378
4-(4-tert-butylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]butanamide
CID 19173596

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]butanamide?
The IUPAC name of N-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]butanamide (CID 2876947) is N-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]butanamide.
What is the SMILES notation for N-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]butanamide?
The canonical SMILES for N-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]butanamide is CCCC(=O)NC(c1ccc(Cl)cc1)c1c(O)ccc2ccccc12.
What is the InChIKey of N-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]butanamide?
The InChIKey is OBSLLBGZNQWPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO2/c1-2-5-19(25)23-21(15-8-11-16(22)12-9-15)20-17-7-4-3-6-14(17)10-13-18(20)24/h3-4,6-13,21,24H,2,5H2,1H3,(H,23,25).
What are the key properties of N-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]butanamide?
N-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]butanamide has a molecular weight of 353.85 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]butanamide is sourced from PubChem (CID 2876947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).