N-[(S)-(2,4-dichlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]pentanamide

C22H21Cl2NO2 — CID 7432415

IUPACN-[(S)-(2,4-dichlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]pentanamide
SMILESCCCCC(=O)N[C@H](c1ccc(Cl)cc1Cl)c1c(O)ccc2ccccc12
InChIInChI=1S/C22H21Cl2NO2/c1-2-3-8-20(27)25-22(17-11-10-15(23)13-18(17)24)21-16-7-5-4-6-14(16)9-12-19(21)26/h4-7,9-13,22,26H,2-3,8H2,1H3,(H,25,27)/t22-/m1/s1
InChIKeyFEVZWMYOBYGFSJ-JOCHJYFZSA-N
MW402.32 g/mol
LogP6.25
Rot. Bonds6

About N-[(S)-(2,4-dichlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]pentanamide

N-[(S)-(2,4-dichlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]pentanamide (PubChem CID 7432415) has the molecular formula C22H21Cl2NO2 and a molecular weight of 402.32 g/mol. Its IUPAC name is N-[(S)-(2,4-dichlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]pentanamide.

Molecular Properties

Compound NameN-[(S)-(2,4-dichlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]pentanamide
PubChem CID7432415
Molecular FormulaC22H21Cl2NO2
Molecular Weight402.32 g/mol
Exact Mass401.09
IUPAC NameN-[(S)-(2,4-dichlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]pentanamide
SMILESCCCCC(=O)N[C@H](c1ccc(Cl)cc1Cl)c1c(O)ccc2ccccc12
InChIInChI=1S/C22H21Cl2NO2/c1-2-3-8-20(27)25-22(17-11-10-15(23)13-18(17)24)21-16-7-5-4-6-14(16)9-12-19(21)26/h4-7,9-13,22,26H,2-3,8H2,1H3,(H,25,27)/t22-/m1/s1
InChIKeyFEVZWMYOBYGFSJ-JOCHJYFZSA-N
XLogP6.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.32
LogP ≤ 56.25
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

ethyl N-[(2,4-dichlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate
CID 102495715
N-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]butanamide
CID 2876947
N-[(2-hydroxynaphthalen-1-yl)-(2-methoxyphenyl)methyl]pentanamide
CID 3129256
N-[(R)-(2,4-dichlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-3-methoxybenzamide
CID 2281447
N-[(2,4-dichlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-3-methoxybenzamide
CID 2897217
N-[(R)-(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]acetamide
CID 767503
N-[(2,4-dihydroxyphenyl)-(2-hydroxynaphthalen-1-yl)methyl]acetamide
CID 156613239
N-[(R)-[4-(dimethylamino)phenyl]-(2-hydroxynaphthalen-1-yl)methyl]propanamide
CID 877494
4-(4-tert-butylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]butanamide
CID 19173596
benzyl N-[(2-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate
CID 102475859
N-[(2,4-dichlorophenyl)-(2-hydroxyphenyl)methyl]acetamide
CID 102367056
N-[(S)-(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-4-methoxybenzamide
CID 2278763

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(2,4-dichlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]pentanamide?
The IUPAC name of N-[(S)-(2,4-dichlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]pentanamide (CID 7432415) is N-[(S)-(2,4-dichlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]pentanamide.
What is the SMILES notation for N-[(S)-(2,4-dichlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]pentanamide?
The canonical SMILES for N-[(S)-(2,4-dichlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]pentanamide is CCCCC(=O)N[C@H](c1ccc(Cl)cc1Cl)c1c(O)ccc2ccccc12.
What is the InChIKey of N-[(S)-(2,4-dichlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]pentanamide?
The InChIKey is FEVZWMYOBYGFSJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H21Cl2NO2/c1-2-3-8-20(27)25-22(17-11-10-15(23)13-18(17)24)21-16-7-5-4-6-14(16)9-12-19(21)26/h4-7,9-13,22,26H,2-3,8H2,1H3,(H,25,27)/t22-/m1/s1.
What are the key properties of N-[(S)-(2,4-dichlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]pentanamide?
N-[(S)-(2,4-dichlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]pentanamide has a molecular weight of 402.32 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(2,4-dichlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]pentanamide is sourced from PubChem (CID 7432415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).