2-[3-amino-N-[(4-methoxyphenyl)methyl]anilino]ethylcarbamic acid

C17H21N3O3 — CID 122610522

IUPAC2-[3-amino-N-[(4-methoxyphenyl)methyl]anilino]ethylcarbamic acid
SMILESCOc1ccc(CN(CCNC(=O)O)c2cccc(N)c2)cc1
InChIInChI=1S/C17H21N3O3/c1-23-16-7-5-13(6-8-16)12-20(10-9-19-17(21)22)15-4-2-3-14(18)11-15/h2-8,11,19H,9-10,12,18H2,1H3,(H,21,22)
InChIKeyMOIZMBDMCNYZDH-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.55
Rot. Bonds7

About 2-[3-amino-N-[(4-methoxyphenyl)methyl]anilino]ethylcarbamic acid

2-[3-amino-N-[(4-methoxyphenyl)methyl]anilino]ethylcarbamic acid (PubChem CID 122610522) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[3-amino-N-[(4-methoxyphenyl)methyl]anilino]ethylcarbamic acid.

Molecular Properties

Compound Name2-[3-amino-N-[(4-methoxyphenyl)methyl]anilino]ethylcarbamic acid
PubChem CID122610522
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-[3-amino-N-[(4-methoxyphenyl)methyl]anilino]ethylcarbamic acid
SMILESCOc1ccc(CN(CCNC(=O)O)c2cccc(N)c2)cc1
InChIInChI=1S/C17H21N3O3/c1-23-16-7-5-13(6-8-16)12-20(10-9-19-17(21)22)15-4-2-3-14(18)11-15/h2-8,11,19H,9-10,12,18H2,1H3,(H,21,22)
InChIKeyMOIZMBDMCNYZDH-UHFFFAOYSA-N
XLogP2.55
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-N-ethyl-3-N-[(4-methoxyphenyl)methyl]benzene-1,3-diamine
CID 39358271
3-[3-methoxy-N-[(4-methylphenyl)methyl]anilino]propanoic acid
CID 82317360
3-N-[2-(4-methoxyphenyl)ethyl]-3-N-propylbenzene-1,3-diamine
CID 65446769
3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid
CID 11725248
3-amino-N-[3-(4-methoxyphenyl)propyl]-N-methylbenzamide;hydrochloride
CID 119739240
N-[2-(N-ethyl-3-methylanilino)ethyl]-3-(4-methoxyphenyl)propanamide
CID 46654393
N-(3-aminophenyl)-4-methoxy-N-propylbenzamide
CID 63229900
3-N-[(4-fluorophenyl)methyl]-3-N-propylbenzene-1,3-diamine
CID 55175554
N-hexyl-3-methoxy-N-[(4-methoxyphenyl)methyl]aniline
CID 138518668
2-chloro-N-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 39442898
N-[2,6-di(propan-2-yl)phenyl]-3-[N-[(4-methoxyphenyl)methyl]anilino]propanamide
CID 139806920
3-[N-[(3-fluorophenyl)methyl]-3-methoxyanilino]propanoic acid
CID 82320063

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-N-[(4-methoxyphenyl)methyl]anilino]ethylcarbamic acid?
The IUPAC name of 2-[3-amino-N-[(4-methoxyphenyl)methyl]anilino]ethylcarbamic acid (CID 122610522) is 2-[3-amino-N-[(4-methoxyphenyl)methyl]anilino]ethylcarbamic acid.
What is the SMILES notation for 2-[3-amino-N-[(4-methoxyphenyl)methyl]anilino]ethylcarbamic acid?
The canonical SMILES for 2-[3-amino-N-[(4-methoxyphenyl)methyl]anilino]ethylcarbamic acid is COc1ccc(CN(CCNC(=O)O)c2cccc(N)c2)cc1.
What is the InChIKey of 2-[3-amino-N-[(4-methoxyphenyl)methyl]anilino]ethylcarbamic acid?
The InChIKey is MOIZMBDMCNYZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-23-16-7-5-13(6-8-16)12-20(10-9-19-17(21)22)15-4-2-3-14(18)11-15/h2-8,11,19H,9-10,12,18H2,1H3,(H,21,22).
What are the key properties of 2-[3-amino-N-[(4-methoxyphenyl)methyl]anilino]ethylcarbamic acid?
2-[3-amino-N-[(4-methoxyphenyl)methyl]anilino]ethylcarbamic acid has a molecular weight of 315.37 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-N-[(4-methoxyphenyl)methyl]anilino]ethylcarbamic acid is sourced from PubChem (CID 122610522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).