[N'-[(4-chloro-2-fluoro-5-phenylmethoxyphenyl)carbamoyl]-N,N-dimethylcarbamimidoyl]-methylcarbamic acid

C19H20ClFN4O4 — CID 67726419

IUPAC[N'-[(4-chloro-2-fluoro-5-phenylmethoxyphenyl)carbamoyl]-N,N-dimethylcarbamimidoyl]-methylcarbamic acid
SMILESCN(C)C(=NC(=O)Nc1cc(OCc2ccccc2)c(Cl)cc1F)N(C)C(=O)O
InChIInChI=1S/C19H20ClFN4O4/c1-24(2)18(25(3)19(27)28)23-17(26)22-15-10-16(13(20)9-14(15)21)29-11-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,22,26)(H,27,28)
InChIKeySJUIEBDBPIBDEV-UHFFFAOYSA-N
MW422.84 g/mol
LogP4.12
Rot. Bonds4

About [N'-[(4-chloro-2-fluoro-5-phenylmethoxyphenyl)carbamoyl]-N,N-dimethylcarbamimidoyl]-methylcarbamic acid

[N'-[(4-chloro-2-fluoro-5-phenylmethoxyphenyl)carbamoyl]-N,N-dimethylcarbamimidoyl]-methylcarbamic acid (PubChem CID 67726419) has the molecular formula C19H20ClFN4O4 and a molecular weight of 422.84 g/mol. Its IUPAC name is [N'-[(4-chloro-2-fluoro-5-phenylmethoxyphenyl)carbamoyl]-N,N-dimethylcarbamimidoyl]-methylcarbamic acid.

Molecular Properties

Compound Name[N'-[(4-chloro-2-fluoro-5-phenylmethoxyphenyl)carbamoyl]-N,N-dimethylcarbamimidoyl]-methylcarbamic acid
PubChem CID67726419
Molecular FormulaC19H20ClFN4O4
Molecular Weight422.84 g/mol
Exact Mass422.12
IUPAC Name[N'-[(4-chloro-2-fluoro-5-phenylmethoxyphenyl)carbamoyl]-N,N-dimethylcarbamimidoyl]-methylcarbamic acid
SMILESCN(C)C(=NC(=O)Nc1cc(OCc2ccccc2)c(Cl)cc1F)N(C)C(=O)O
InChIInChI=1S/C19H20ClFN4O4/c1-24(2)18(25(3)19(27)28)23-17(26)22-15-10-16(13(20)9-14(15)21)29-11-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,22,26)(H,27,28)
InChIKeySJUIEBDBPIBDEV-UHFFFAOYSA-N
XLogP4.12
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [N'-[(4-chloro-2-fluoro-5-phenylmethoxyphenyl)carbamoyl]-N,N-dimethylcarbamimidoyl]-methylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 2-chloro-5-(dimethylcarbamoylamino)-4-fluorobenzoate
CID 67621988
2-(2,5-dichloro-4-phenylmethoxyphenyl)acetic acid
CID 5002950
(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)urea
CID 118464862
4-(4-chloro-3-phenylmethoxyphenyl)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one
CID 175042650
methyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate
CID 561937
1-chloro-4-fluoro-2-phenylmethoxybenzene
CID 91656120
2-chloro-4-fluoro-1-phenylmethoxybenzene
CID 58086731
2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]carbamoyl]thiophene-3-carboxylic acid
CID 15056653
N-(4-methyl-2-phenylmethoxyphenyl)acetamide
CID 47311961
1-(2-aminoethyl)-1-[(3-chloro-4-phenylmethoxyphenyl)methyl]-3-[1-(4-fluorophenyl)ethyl]urea
CID 69411081
[2-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]thiophen-3-yl] hydrogen carbonate
CID 87351077
1-[(Z)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 110532874

Frequently Asked Questions

What is the IUPAC name of [N'-[(4-chloro-2-fluoro-5-phenylmethoxyphenyl)carbamoyl]-N,N-dimethylcarbamimidoyl]-methylcarbamic acid?
The IUPAC name of [N'-[(4-chloro-2-fluoro-5-phenylmethoxyphenyl)carbamoyl]-N,N-dimethylcarbamimidoyl]-methylcarbamic acid (CID 67726419) is [N'-[(4-chloro-2-fluoro-5-phenylmethoxyphenyl)carbamoyl]-N,N-dimethylcarbamimidoyl]-methylcarbamic acid.
What is the SMILES notation for [N'-[(4-chloro-2-fluoro-5-phenylmethoxyphenyl)carbamoyl]-N,N-dimethylcarbamimidoyl]-methylcarbamic acid?
The canonical SMILES for [N'-[(4-chloro-2-fluoro-5-phenylmethoxyphenyl)carbamoyl]-N,N-dimethylcarbamimidoyl]-methylcarbamic acid is CN(C)C(=NC(=O)Nc1cc(OCc2ccccc2)c(Cl)cc1F)N(C)C(=O)O.
What is the InChIKey of [N'-[(4-chloro-2-fluoro-5-phenylmethoxyphenyl)carbamoyl]-N,N-dimethylcarbamimidoyl]-methylcarbamic acid?
The InChIKey is SJUIEBDBPIBDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4O4/c1-24(2)18(25(3)19(27)28)23-17(26)22-15-10-16(13(20)9-14(15)21)29-11-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,22,26)(H,27,28).
What are the key properties of [N'-[(4-chloro-2-fluoro-5-phenylmethoxyphenyl)carbamoyl]-N,N-dimethylcarbamimidoyl]-methylcarbamic acid?
[N'-[(4-chloro-2-fluoro-5-phenylmethoxyphenyl)carbamoyl]-N,N-dimethylcarbamimidoyl]-methylcarbamic acid has a molecular weight of 422.84 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[(4-chloro-2-fluoro-5-phenylmethoxyphenyl)carbamoyl]-N,N-dimethylcarbamimidoyl]-methylcarbamic acid is sourced from PubChem (CID 67726419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).