1-cyclohexyl-3-[4-(dimethylamino)phenyl]-1-prop-2-enylurea

C18H27N3O — CID 3853475

IUPAC1-cyclohexyl-3-[4-(dimethylamino)phenyl]-1-prop-2-enylurea
SMILESC=CCN(C(=O)Nc1ccc(N(C)C)cc1)C1CCCCC1
InChIInChI=1S/C18H27N3O/c1-4-14-21(17-8-6-5-7-9-17)18(22)19-15-10-12-16(13-11-15)20(2)3/h4,10-13,17H,1,5-9,14H2,2-3H3,(H,19,22)
InChIKeySQSRIXDMGZEUOQ-UHFFFAOYSA-N
MW301.43 g/mol
LogP4.11
Rot. Bonds5

About 1-cyclohexyl-3-[4-(dimethylamino)phenyl]-1-prop-2-enylurea

1-cyclohexyl-3-[4-(dimethylamino)phenyl]-1-prop-2-enylurea (PubChem CID 3853475) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-(dimethylamino)phenyl]-1-prop-2-enylurea.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-(dimethylamino)phenyl]-1-prop-2-enylurea
PubChem CID3853475
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name1-cyclohexyl-3-[4-(dimethylamino)phenyl]-1-prop-2-enylurea
SMILESC=CCN(C(=O)Nc1ccc(N(C)C)cc1)C1CCCCC1
InChIInChI=1S/C18H27N3O/c1-4-14-21(17-8-6-5-7-9-17)18(22)19-15-10-12-16(13-11-15)20(2)3/h4,10-13,17H,1,5-9,14H2,2-3H3,(H,19,22)
InChIKeySQSRIXDMGZEUOQ-UHFFFAOYSA-N
XLogP4.11
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-cycloheptyl-1-[[(1S,3R)-3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea
CID 70184924
1-cyclohexyl-3-(3,5-dimethoxyphenyl)-1-prop-2-enylurea
CID 3597378
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclohexyl-1-prop-2-enylurea
CID 3790430
2-[acetyl(cyclopentyl)amino]-N-[4-(dimethylamino)phenyl]acetamide
CID 113159358
2-[[4-(dimethylamino)phenyl]carbamoyl-prop-2-enylamino]acetic acid
CID 79277046
1-(cyclohexylmethyl)-1-[[(1S,3S)-3-[[cyclohexylmethyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea
CID 70185113
1-cyclohexyl-3-(2,3-dichlorophenyl)-1-prop-2-enylurea
CID 3833190
methyl 2-[[cyclopentyl(prop-2-enyl)carbamoyl]amino]benzoate
CID 23991843
2-cyclopentyl-N-[4-(dimethylamino)phenyl]acetamide
CID 47097970
3-[cycloheptyl(methylsulfonyl)amino]-N-[4-(dimethylamino)phenyl]propanamide
CID 113141075
N-cyclohexyl-N'-[4-(dimethylamino)phenyl]oxamide
CID 7585513
3-[cyclopentyl(prop-2-enyl)amino]-3-oxopropanoic acid
CID 62230761

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-(dimethylamino)phenyl]-1-prop-2-enylurea?
The IUPAC name of 1-cyclohexyl-3-[4-(dimethylamino)phenyl]-1-prop-2-enylurea (CID 3853475) is 1-cyclohexyl-3-[4-(dimethylamino)phenyl]-1-prop-2-enylurea.
What is the SMILES notation for 1-cyclohexyl-3-[4-(dimethylamino)phenyl]-1-prop-2-enylurea?
The canonical SMILES for 1-cyclohexyl-3-[4-(dimethylamino)phenyl]-1-prop-2-enylurea is C=CCN(C(=O)Nc1ccc(N(C)C)cc1)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[4-(dimethylamino)phenyl]-1-prop-2-enylurea?
The InChIKey is SQSRIXDMGZEUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-4-14-21(17-8-6-5-7-9-17)18(22)19-15-10-12-16(13-11-15)20(2)3/h4,10-13,17H,1,5-9,14H2,2-3H3,(H,19,22).
What are the key properties of 1-cyclohexyl-3-[4-(dimethylamino)phenyl]-1-prop-2-enylurea?
1-cyclohexyl-3-[4-(dimethylamino)phenyl]-1-prop-2-enylurea has a molecular weight of 301.43 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-(dimethylamino)phenyl]-1-prop-2-enylurea is sourced from PubChem (CID 3853475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).