benzyl N-[(2-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate

C25H20ClNO3 — CID 102475859

IUPACbenzyl N-[(2-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate
SMILESO=C(NC(c1ccccc1Cl)c1c(O)ccc2ccccc12)OCc1ccccc1
InChIInChI=1S/C25H20ClNO3/c26-21-13-7-6-12-20(21)24(27-25(29)30-16-17-8-2-1-3-9-17)23-19-11-5-4-10-18(19)14-15-22(23)28/h1-15,24,28H,16H2,(H,27,29)
InChIKeyHJKZBAMKTFTPII-UHFFFAOYSA-N
MW417.89 g/mol
LogP6.21
Rot. Bonds5

About benzyl N-[(2-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate

benzyl N-[(2-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate (PubChem CID 102475859) has the molecular formula C25H20ClNO3 and a molecular weight of 417.89 g/mol. Its IUPAC name is benzyl N-[(2-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate
PubChem CID102475859
Molecular FormulaC25H20ClNO3
Molecular Weight417.89 g/mol
Exact Mass417.11
IUPAC Namebenzyl N-[(2-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate
SMILESO=C(NC(c1ccccc1Cl)c1c(O)ccc2ccccc12)OCc1ccccc1
InChIInChI=1S/C25H20ClNO3/c26-21-13-7-6-12-20(21)24(27-25(29)30-16-17-8-2-1-3-9-17)23-19-11-5-4-10-18(19)14-15-22(23)28/h1-15,24,28H,16H2,(H,27,29)
InChIKeyHJKZBAMKTFTPII-UHFFFAOYSA-N
XLogP6.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.89
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
methyl 3-(2-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 58143336
(3R)-3-(2-hydroxyphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481074
ethyl (2S)-2-anthracen-9-yl-2-(phenylmethoxycarbonylamino)acetate
CID 102234773
N-[(S)-(2,4-dichlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]pentanamide
CID 7432415
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
benzyl N-[3-(3-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857226
benzyl N-[1H-indol-3-yl-(4-methoxyphenyl)methyl]carbamate
CID 71745835
1-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 42954212
benzyl N-[(2R)-4-(benzylamino)-4-oxobutan-2-yl]carbamate
CID 102063559
N-[(5-bromo-2-hydroxyphenyl)-(2-hydroxynaphthalen-1-yl)methyl]benzamide
CID 122396722
3-(5-fluoro-2-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 107701737

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate?
The IUPAC name of benzyl N-[(2-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate (CID 102475859) is benzyl N-[(2-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate.
What is the SMILES notation for benzyl N-[(2-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate?
The canonical SMILES for benzyl N-[(2-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate is O=C(NC(c1ccccc1Cl)c1c(O)ccc2ccccc12)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate?
The InChIKey is HJKZBAMKTFTPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO3/c26-21-13-7-6-12-20(21)24(27-25(29)30-16-17-8-2-1-3-9-17)23-19-11-5-4-10-18(19)14-15-22(23)28/h1-15,24,28H,16H2,(H,27,29).
What are the key properties of benzyl N-[(2-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate?
benzyl N-[(2-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate has a molecular weight of 417.89 g/mol, XLogP of 6.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate is sourced from PubChem (CID 102475859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).