1-[(Z)-3-amino-4-[amino(benzyl)amino]but-3-enyl]-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea

C23H34N6O2 — CID 135213883

IUPAC1-[(Z)-3-amino-4-[amino(benzyl)amino]but-3-enyl]-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea
SMILESCN(C)C(CNC(=O)NCC/C(N)=C/N(N)Cc1ccccc1)Cc1ccc(O)cc1
InChIInChI=1S/C23H34N6O2/c1-28(2)21(14-18-8-10-22(30)11-9-18)15-27-23(31)26-13-12-20(24)17-29(25)16-19-6-4-3-5-7-19/h3-11,17,21,30H,12-16,24-25H2,1-2H3,(H2,26,27,31)/b20-17-
InChIKeyVSCJNNFDGLPYIM-JZJYNLBNSA-N
MW426.57 g/mol
LogP1.73
Rot. Bonds11

About 1-[(Z)-3-amino-4-[amino(benzyl)amino]but-3-enyl]-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea

1-[(Z)-3-amino-4-[amino(benzyl)amino]but-3-enyl]-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea (PubChem CID 135213883) has the molecular formula C23H34N6O2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 1-[(Z)-3-amino-4-[amino(benzyl)amino]but-3-enyl]-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea.

Molecular Properties

Compound Name1-[(Z)-3-amino-4-[amino(benzyl)amino]but-3-enyl]-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea
PubChem CID135213883
Molecular FormulaC23H34N6O2
Molecular Weight426.57 g/mol
Exact Mass426.27
IUPAC Name1-[(Z)-3-amino-4-[amino(benzyl)amino]but-3-enyl]-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea
SMILESCN(C)C(CNC(=O)NCC/C(N)=C/N(N)Cc1ccccc1)Cc1ccc(O)cc1
InChIInChI=1S/C23H34N6O2/c1-28(2)21(14-18-8-10-22(30)11-9-18)15-27-23(31)26-13-12-20(24)17-29(25)16-19-6-4-3-5-7-19/h3-11,17,21,30H,12-16,24-25H2,1-2H3,(H2,26,27,31)/b20-17-
InChIKeyVSCJNNFDGLPYIM-JZJYNLBNSA-N
XLogP1.73
TPSA119.88 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 51.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(Z)-3-amino-4-[amino(benzyl)amino]but-3-enyl]-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea 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

1-[(Z)-4-amino-3-hydrazinylbut-3-enyl]-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea
CID 142400571
1-[2-(dimethylamino)-3-phenylpropyl]-3-(3,3,3-trifluoropropyl)urea
CID 167893298
1-[2-(dimethylamino)-3-phenylpropyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103915
(E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-methyl-3-phenylprop-2-enamide
CID 162745291
1-(cyclopentylmethyl)-3-[2-(dimethylamino)-3-phenylpropyl]urea
CID 166180346
1-[2-(dimethylamino)-3-phenylpropyl]-3-naphthalen-1-ylurea
CID 18153434
3-(cyclohexylcarbamoylamino)-N-[2-(dimethylamino)-3-phenylpropyl]propanamide
CID 24640003
1-[2-(dimethylamino)-3-phenylpropyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 78832463
1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(dimethylamino)-3-phenylpropyl]-1-methylurea
CID 86912708
cis-(1R,2S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-phenylcyclopropane-1-carboxamide
CID 139568768
acetylene;3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione
CID 142400626
4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;(3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-phenylbutanamide;(3S)-3-phenylbutanoic acid;sulfane
CID 167585340

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3-amino-4-[amino(benzyl)amino]but-3-enyl]-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea?
The IUPAC name of 1-[(Z)-3-amino-4-[amino(benzyl)amino]but-3-enyl]-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea (CID 135213883) is 1-[(Z)-3-amino-4-[amino(benzyl)amino]but-3-enyl]-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea.
What is the SMILES notation for 1-[(Z)-3-amino-4-[amino(benzyl)amino]but-3-enyl]-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea?
The canonical SMILES for 1-[(Z)-3-amino-4-[amino(benzyl)amino]but-3-enyl]-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea is CN(C)C(CNC(=O)NCC/C(N)=C/N(N)Cc1ccccc1)Cc1ccc(O)cc1.
What is the InChIKey of 1-[(Z)-3-amino-4-[amino(benzyl)amino]but-3-enyl]-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea?
The InChIKey is VSCJNNFDGLPYIM-JZJYNLBNSA-N. The full InChI is InChI=1S/C23H34N6O2/c1-28(2)21(14-18-8-10-22(30)11-9-18)15-27-23(31)26-13-12-20(24)17-29(25)16-19-6-4-3-5-7-19/h3-11,17,21,30H,12-16,24-25H2,1-2H3,(H2,26,27,31)/b20-17-.
What are the key properties of 1-[(Z)-3-amino-4-[amino(benzyl)amino]but-3-enyl]-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea?
1-[(Z)-3-amino-4-[amino(benzyl)amino]but-3-enyl]-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea has a molecular weight of 426.57 g/mol, XLogP of 1.73, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3-amino-4-[amino(benzyl)amino]but-3-enyl]-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea is sourced from PubChem (CID 135213883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).