1-(1-cyclohexa-1,5-dien-1-ylpropan-2-yl)-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea

C21H31N3O2 — CID 145230144

IUPAC1-(1-cyclohexa-1,5-dien-1-ylpropan-2-yl)-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea
SMILESCC(CC1=CCCC=C1)NC(=O)NCC(Cc1ccc(O)cc1)N(C)C
InChIInChI=1S/C21H31N3O2/c1-16(13-17-7-5-4-6-8-17)23-21(26)22-15-19(24(2)3)14-18-9-11-20(25)12-10-18/h5,7-12,16,19,25H,4,6,13-15H2,1-3H3,(H2,22,23,26)
InChIKeyHFHONVMIAHQVDI-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.22
Rot. Bonds8

About 1-(1-cyclohexa-1,5-dien-1-ylpropan-2-yl)-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea

1-(1-cyclohexa-1,5-dien-1-ylpropan-2-yl)-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea (PubChem CID 145230144) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-(1-cyclohexa-1,5-dien-1-ylpropan-2-yl)-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea.

Molecular Properties

Compound Name1-(1-cyclohexa-1,5-dien-1-ylpropan-2-yl)-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea
PubChem CID145230144
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name1-(1-cyclohexa-1,5-dien-1-ylpropan-2-yl)-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea
SMILESCC(CC1=CCCC=C1)NC(=O)NCC(Cc1ccc(O)cc1)N(C)C
InChIInChI=1S/C21H31N3O2/c1-16(13-17-7-5-4-6-8-17)23-21(26)22-15-19(24(2)3)14-18-9-11-20(25)12-10-18/h5,7-12,16,19,25H,4,6,13-15H2,1-3H3,(H2,22,23,26)
InChIKeyHFHONVMIAHQVDI-UHFFFAOYSA-N
XLogP3.22
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(1-cyclohexa-1,5-dien-1-ylpropan-2-yl)-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea with MolForge

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Related Compounds

1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-(3H-pyrazol-5-yl)propan-2-yl]urea
CID 158793458
1-[(2R)-1-(1-benzothiophen-3-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea
CID 135214090
1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[4-[[(2S)-1-(4-hydroxyphenyl)-3-[[(2R)-1-thiophen-3-ylpropan-2-yl]carbamoylamino]propan-2-yl]-methylamino]-1-phenylbutan-2-yl]urea
CID 135214089
1-(2-hydroxyethyl)-3-[1-(4-hydroxyphenyl)propan-2-yl]urea
CID 110903976
1-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-[[(2R)-3-methylbutan-2-yl]carbamoylamino]propan-2-yl]urea
CID 70641704
1-[(Z)-4-amino-3-hydrazinylbut-3-enyl]-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea
CID 142400571
1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(2-methoxyethyl)urea
CID 94197717
1-[(1-hydroxycycloheptyl)methyl]-3-[1-(4-hydroxyphenyl)propan-2-yl]urea
CID 111426773
cis-(1R,2S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-phenylcyclopropane-1-carboxamide
CID 139568768
1-[(2S)-3-(1,3-benzodioxol-4-yl)-2-(dimethylamino)propyl]-3-[(4-hydroxyphenyl)methyl]urea
CID 175751380
1-[(S)-cyclopropyl(phenyl)methyl]-3-[2-(dimethylamino)-3-phenylpropyl]urea
CID 175120316
(E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-methyl-3-phenylprop-2-enamide
CID 162745291

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexa-1,5-dien-1-ylpropan-2-yl)-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea?
The IUPAC name of 1-(1-cyclohexa-1,5-dien-1-ylpropan-2-yl)-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea (CID 145230144) is 1-(1-cyclohexa-1,5-dien-1-ylpropan-2-yl)-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea.
What is the SMILES notation for 1-(1-cyclohexa-1,5-dien-1-ylpropan-2-yl)-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea?
The canonical SMILES for 1-(1-cyclohexa-1,5-dien-1-ylpropan-2-yl)-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea is CC(CC1=CCCC=C1)NC(=O)NCC(Cc1ccc(O)cc1)N(C)C.
What is the InChIKey of 1-(1-cyclohexa-1,5-dien-1-ylpropan-2-yl)-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea?
The InChIKey is HFHONVMIAHQVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-16(13-17-7-5-4-6-8-17)23-21(26)22-15-19(24(2)3)14-18-9-11-20(25)12-10-18/h5,7-12,16,19,25H,4,6,13-15H2,1-3H3,(H2,22,23,26).
What are the key properties of 1-(1-cyclohexa-1,5-dien-1-ylpropan-2-yl)-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea?
1-(1-cyclohexa-1,5-dien-1-ylpropan-2-yl)-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea has a molecular weight of 357.50 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexa-1,5-dien-1-ylpropan-2-yl)-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea is sourced from PubChem (CID 145230144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).