[3-amino-4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxobutyl]carbamic acid

C19H22ClN3O5 — CID 67534990

IUPAC[3-amino-4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxobutyl]carbamic acid
SMILESCOc1ccc(Oc2ccc(CNC(=O)C(N)CCNC(=O)O)cc2)c(Cl)c1
InChIInChI=1S/C19H22ClN3O5/c1-27-14-6-7-17(15(20)10-14)28-13-4-2-12(3-5-13)11-23-18(24)16(21)8-9-22-19(25)26/h2-7,10,16,22H,8-9,11,21H2,1H3,(H,23,24)(H,25,26)
InChIKeyIUONDWICEGELCX-UHFFFAOYSA-N
MW407.85 g/mol
LogP2.74
Rot. Bonds9

About [3-amino-4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxobutyl]carbamic acid

[3-amino-4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxobutyl]carbamic acid (PubChem CID 67534990) has the molecular formula C19H22ClN3O5 and a molecular weight of 407.85 g/mol. Its IUPAC name is [3-amino-4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxobutyl]carbamic acid.

Molecular Properties

Compound Name[3-amino-4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxobutyl]carbamic acid
PubChem CID67534990
Molecular FormulaC19H22ClN3O5
Molecular Weight407.85 g/mol
Exact Mass407.12
IUPAC Name[3-amino-4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxobutyl]carbamic acid
SMILESCOc1ccc(Oc2ccc(CNC(=O)C(N)CCNC(=O)O)cc2)c(Cl)c1
InChIInChI=1S/C19H22ClN3O5/c1-27-14-6-7-17(15(20)10-14)28-13-4-2-12(3-5-13)11-23-18(24)16(21)8-9-22-19(25)26/h2-7,10,16,22H,8-9,11,21H2,1H3,(H,23,24)(H,25,26)
InChIKeyIUONDWICEGELCX-UHFFFAOYSA-N
XLogP2.74
TPSA122.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [3-amino-4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxobutyl]carbamic 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

2-amino-N-[[4-(2-methoxyphenoxy)phenyl]methyl]pentanamide
CID 119322060
N-[(2S)-6-amino-1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-1-oxohexan-2-yl]pyrimidine-5-carboxamide
CID 70846518
methyl 4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxo-3-(pyrimidine-5-carbonylamino)butanoate
CID 75251544
[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamic acid
CID 66789606
2-amino-N-[(3-methoxy-4-methylphenyl)methyl]pentanamide;hydrochloride
CID 119302579
4-chloro-N-[1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-2-methyl-1-oxopropan-2-yl]benzamide
CID 46911102
N-[2-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-2-oxoethyl]pyrimidine-5-carboxamide
CID 90759410
(2S)-2-amino-N-[(4-methoxyphenyl)methyl]propanamide
CID 22690461
(2S)-2-amino-N-[(3-methoxyphenyl)methyl]pentanamide
CID 107568769
2-amino-N-[(3,4-dimethoxyphenyl)methyl]-4-methoxybutanamide
CID 62473722
2-(2-chloro-4-methoxyphenyl)ethylcarbamic acid
CID 115171143
2-amino-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]pentanamide
CID 119305831

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxobutyl]carbamic acid?
The IUPAC name of [3-amino-4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxobutyl]carbamic acid (CID 67534990) is [3-amino-4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxobutyl]carbamic acid.
What is the SMILES notation for [3-amino-4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxobutyl]carbamic acid?
The canonical SMILES for [3-amino-4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxobutyl]carbamic acid is COc1ccc(Oc2ccc(CNC(=O)C(N)CCNC(=O)O)cc2)c(Cl)c1.
What is the InChIKey of [3-amino-4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxobutyl]carbamic acid?
The InChIKey is IUONDWICEGELCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O5/c1-27-14-6-7-17(15(20)10-14)28-13-4-2-12(3-5-13)11-23-18(24)16(21)8-9-22-19(25)26/h2-7,10,16,22H,8-9,11,21H2,1H3,(H,23,24)(H,25,26).
What are the key properties of [3-amino-4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxobutyl]carbamic acid?
[3-amino-4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxobutyl]carbamic acid has a molecular weight of 407.85 g/mol, XLogP of 2.74, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxobutyl]carbamic acid is sourced from PubChem (CID 67534990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).