1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea

C15H22ClN3O — CID 86862868

IUPAC1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)N(CCN(C)C)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H22ClN3O/c1-4-9-17-15(20)19(11-10-18(2)3)12-13-5-7-14(16)8-6-13/h4-8H,1,9-12H2,2-3H3,(H,17,20)
InChIKeyIZKVRAUMJGRUJL-UHFFFAOYSA-N
MW295.81 g/mol
LogP2.60
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea

1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea (PubChem CID 86862868) has the molecular formula C15H22ClN3O and a molecular weight of 295.81 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea
PubChem CID86862868
Molecular FormulaC15H22ClN3O
Molecular Weight295.81 g/mol
Exact Mass295.15
IUPAC Name1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)N(CCN(C)C)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H22ClN3O/c1-4-9-17-15(20)19(11-10-18(2)3)12-13-5-7-14(16)8-6-13/h4-8H,1,9-12H2,2-3H3,(H,17,20)
InChIKeyIZKVRAUMJGRUJL-UHFFFAOYSA-N
XLogP2.60
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-prop-2-enylurea
CID 86862869
3-[(4-chlorophenyl)methyl]-1,1-bis(prop-2-enyl)urea
CID 108899227
2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamic acid
CID 126720812
methyl 4-[3-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-3-oxoprop-1-enyl]benzoate
CID 76878789
N,N-bis[(4-chlorophenyl)methyl]acetamide
CID 22660922
N-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 52819475
1-benzyl-1-[2-(dimethylamino)ethyl]-3-(4-ethylphenyl)urea
CID 23931180
1-[(4-bromophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea
CID 86973334
methyl 4-[[butylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoate
CID 69299765
tert-butyl N-[2-[[4-[[(4-chlorophenyl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001276
4-N-[(4-chlorophenyl)methyl]-1-N-prop-2-enylbenzene-1,4-dicarboxamide
CID 109043482
N-[2-(4-chlorophenyl)ethyl]-2,2-dimethyl-N'-prop-2-enylpropanediamide
CID 108957620

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea (CID 86862868) is 1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea is C=CCNC(=O)N(CCN(C)C)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea?
The InChIKey is IZKVRAUMJGRUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O/c1-4-9-17-15(20)19(11-10-18(2)3)12-13-5-7-14(16)8-6-13/h4-8H,1,9-12H2,2-3H3,(H,17,20).
What are the key properties of 1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea?
1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea has a molecular weight of 295.81 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea is sourced from PubChem (CID 86862868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).