2-[[(E)-3-cyanoprop-2-enyl]-[(4-methoxyphenyl)methyl]amino]propylcarbamic acid

C16H21N3O3 — CID 146625270

IUPAC2-[[(E)-3-cyanoprop-2-enyl]-[(4-methoxyphenyl)methyl]amino]propylcarbamic acid
SMILESCOc1ccc(CN(C/C=C/C#N)C(C)CNC(=O)O)cc1
InChIInChI=1S/C16H21N3O3/c1-13(11-18-16(20)21)19(10-4-3-9-17)12-14-5-7-15(22-2)8-6-14/h3-8,13,18H,10-12H2,1-2H3,(H,20,21)/b4-3+
InChIKeyGPNUBYWDFUWURQ-ONEGZZNKSA-N
MW303.36 g/mol
LogP2.23
Rot. Bonds8

About 2-[[(E)-3-cyanoprop-2-enyl]-[(4-methoxyphenyl)methyl]amino]propylcarbamic acid

2-[[(E)-3-cyanoprop-2-enyl]-[(4-methoxyphenyl)methyl]amino]propylcarbamic acid (PubChem CID 146625270) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[[(E)-3-cyanoprop-2-enyl]-[(4-methoxyphenyl)methyl]amino]propylcarbamic acid.

Molecular Properties

Compound Name2-[[(E)-3-cyanoprop-2-enyl]-[(4-methoxyphenyl)methyl]amino]propylcarbamic acid
PubChem CID146625270
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name2-[[(E)-3-cyanoprop-2-enyl]-[(4-methoxyphenyl)methyl]amino]propylcarbamic acid
SMILESCOc1ccc(CN(C/C=C/C#N)C(C)CNC(=O)O)cc1
InChIInChI=1S/C16H21N3O3/c1-13(11-18-16(20)21)19(10-4-3-9-17)12-14-5-7-15(22-2)8-6-14/h3-8,13,18H,10-12H2,1-2H3,(H,20,21)/b4-3+
InChIKeyGPNUBYWDFUWURQ-ONEGZZNKSA-N
XLogP2.23
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-cyanoprop-2-enyl]-2-methoxy-N-[(4-methoxyphenyl)methyl]acetamide
CID 102159049
methyl N-[(2S)-2-(dibenzylamino)propyl]carbamate
CID 10913976
4-[[butan-2-yl-[(4-methoxyphenyl)methyl]amino]methyl]phenol
CID 143325081
3-[(4-methoxyphenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid
CID 82328647
N-[4-[[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]methyl]phenyl]acetamide
CID 23848174
N-[(4-methoxyphenyl)methyl]-N-prop-2-enylpentan-2-amine
CID 138519029
ethyl 2-[bis[(4-methoxyphenyl)methyl]amino]-2-phenylacetate
CID 118271747
methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-2-phenylacetate
CID 118272342
(2R)-2-[(4-methoxyphenyl)methyl-(2-phenylacetyl)amino]-N-(2-methylpropyl)butanamide
CID 100502820
2-[(4-methoxyphenyl)methyl-(1-thiophen-2-ylpropan-2-yl)amino]-N-[(4-methylphenyl)methyl]acetamide
CID 18276993
4-cyano-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 23508555
2-[(4-methoxyphenyl)methyl-propylamino]acetic acid
CID 55026148

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-cyanoprop-2-enyl]-[(4-methoxyphenyl)methyl]amino]propylcarbamic acid?
The IUPAC name of 2-[[(E)-3-cyanoprop-2-enyl]-[(4-methoxyphenyl)methyl]amino]propylcarbamic acid (CID 146625270) is 2-[[(E)-3-cyanoprop-2-enyl]-[(4-methoxyphenyl)methyl]amino]propylcarbamic acid.
What is the SMILES notation for 2-[[(E)-3-cyanoprop-2-enyl]-[(4-methoxyphenyl)methyl]amino]propylcarbamic acid?
The canonical SMILES for 2-[[(E)-3-cyanoprop-2-enyl]-[(4-methoxyphenyl)methyl]amino]propylcarbamic acid is COc1ccc(CN(C/C=C/C#N)C(C)CNC(=O)O)cc1.
What is the InChIKey of 2-[[(E)-3-cyanoprop-2-enyl]-[(4-methoxyphenyl)methyl]amino]propylcarbamic acid?
The InChIKey is GPNUBYWDFUWURQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-13(11-18-16(20)21)19(10-4-3-9-17)12-14-5-7-15(22-2)8-6-14/h3-8,13,18H,10-12H2,1-2H3,(H,20,21)/b4-3+.
What are the key properties of 2-[[(E)-3-cyanoprop-2-enyl]-[(4-methoxyphenyl)methyl]amino]propylcarbamic acid?
2-[[(E)-3-cyanoprop-2-enyl]-[(4-methoxyphenyl)methyl]amino]propylcarbamic acid has a molecular weight of 303.36 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-cyanoprop-2-enyl]-[(4-methoxyphenyl)methyl]amino]propylcarbamic acid is sourced from PubChem (CID 146625270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).