(4-chlorophenyl)methyl N-[[(2S)-2-(4-chloro-3-methylphenoxy)propanoyl]amino]carbamate

C18H18Cl2N2O4 — CID 40600726

IUPAC(4-chlorophenyl)methyl N-[[(2S)-2-(4-chloro-3-methylphenoxy)propanoyl]amino]carbamate
SMILESCc1cc(O[C@@H](C)C(=O)NNC(=O)OCc2ccc(Cl)cc2)ccc1Cl
InChIInChI=1S/C18H18Cl2N2O4/c1-11-9-15(7-8-16(11)20)26-12(2)17(23)21-22-18(24)25-10-13-3-5-14(19)6-4-13/h3-9,12H,10H2,1-2H3,(H,21,23)(H,22,24)/t12-/m0/s1
InChIKeyRJOLSQHHYYZQLQ-LBPRGKRZSA-N
MW397.26 g/mol
LogP4.03
Rot. Bonds5

About (4-chlorophenyl)methyl N-[[(2S)-2-(4-chloro-3-methylphenoxy)propanoyl]amino]carbamate

(4-chlorophenyl)methyl N-[[(2S)-2-(4-chloro-3-methylphenoxy)propanoyl]amino]carbamate (PubChem CID 40600726) has the molecular formula C18H18Cl2N2O4 and a molecular weight of 397.26 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-[[(2S)-2-(4-chloro-3-methylphenoxy)propanoyl]amino]carbamate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-[[(2S)-2-(4-chloro-3-methylphenoxy)propanoyl]amino]carbamate
PubChem CID40600726
Molecular FormulaC18H18Cl2N2O4
Molecular Weight397.26 g/mol
Exact Mass396.06
IUPAC Name(4-chlorophenyl)methyl N-[[(2S)-2-(4-chloro-3-methylphenoxy)propanoyl]amino]carbamate
SMILESCc1cc(O[C@@H](C)C(=O)NNC(=O)OCc2ccc(Cl)cc2)ccc1Cl
InChIInChI=1S/C18H18Cl2N2O4/c1-11-9-15(7-8-16(11)20)26-12(2)17(23)21-22-18(24)25-10-13-3-5-14(19)6-4-13/h3-9,12H,10H2,1-2H3,(H,21,23)(H,22,24)/t12-/m0/s1
InChIKeyRJOLSQHHYYZQLQ-LBPRGKRZSA-N
XLogP4.03
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3,5-dimethylphenyl)methyl N-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate
CID 40599815
N-[2-(4-aminophenyl)ethyl]-2-(4-chloro-3-methylphenoxy)propanamide
CID 119549010
[4-[2-(4-chlorophenoxy)propanoyloxymethyl]phenyl]methyl 2-(4-chlorophenoxy)propanoate
CID 23737520
(2S)-2-(4-chloro-3-methylphenoxy)-N-(5-chloro-2-methylphenyl)propanamide
CID 95077371
benzyl N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamate
CID 4935779
(2R)-N-(5-chloro-2-methoxyphenyl)-2-(4-chloro-3-methylphenoxy)propanamide
CID 7794724
(2S)-2-(4-chloro-3-methylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 7415114
2-(4-chloro-3-methylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]propanamide
CID 53288784
N'-[2-(4-chlorophenyl)acetyl]-2-naphthalen-2-yloxypropanehydrazide
CID 4940235
(2R)-2-(4-chloro-3-methylphenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 7794811
(2R)-2-(4-chloro-3-methylphenoxy)-N-(2,6-dimethylphenyl)propanamide
CID 26542487
2-(4-chloro-3-methylphenoxy)-N-(3,4-dichlorophenyl)propanamide
CID 53265973

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl N-[[(2S)-2-(4-chloro-3-methylphenoxy)propanoyl]amino]carbamate?
The IUPAC name of (4-chlorophenyl)methyl N-[[(2S)-2-(4-chloro-3-methylphenoxy)propanoyl]amino]carbamate (CID 40600726) is (4-chlorophenyl)methyl N-[[(2S)-2-(4-chloro-3-methylphenoxy)propanoyl]amino]carbamate.
What is the SMILES notation for (4-chlorophenyl)methyl N-[[(2S)-2-(4-chloro-3-methylphenoxy)propanoyl]amino]carbamate?
The canonical SMILES for (4-chlorophenyl)methyl N-[[(2S)-2-(4-chloro-3-methylphenoxy)propanoyl]amino]carbamate is Cc1cc(O[C@@H](C)C(=O)NNC(=O)OCc2ccc(Cl)cc2)ccc1Cl.
What is the InChIKey of (4-chlorophenyl)methyl N-[[(2S)-2-(4-chloro-3-methylphenoxy)propanoyl]amino]carbamate?
The InChIKey is RJOLSQHHYYZQLQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18Cl2N2O4/c1-11-9-15(7-8-16(11)20)26-12(2)17(23)21-22-18(24)25-10-13-3-5-14(19)6-4-13/h3-9,12H,10H2,1-2H3,(H,21,23)(H,22,24)/t12-/m0/s1.
What are the key properties of (4-chlorophenyl)methyl N-[[(2S)-2-(4-chloro-3-methylphenoxy)propanoyl]amino]carbamate?
(4-chlorophenyl)methyl N-[[(2S)-2-(4-chloro-3-methylphenoxy)propanoyl]amino]carbamate has a molecular weight of 397.26 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl N-[[(2S)-2-(4-chloro-3-methylphenoxy)propanoyl]amino]carbamate is sourced from PubChem (CID 40600726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).