1,1-dimethyl-3-[(Z)-3-oxoprop-1-enyl]-3-(4-phenylbutyl)urea

C16H22N2O2 — CID 130441937

IUPAC1,1-dimethyl-3-[(Z)-3-oxoprop-1-enyl]-3-(4-phenylbutyl)urea
SMILESCN(C)C(=O)N(/C=C\C=O)CCCCc1ccccc1
InChIInChI=1S/C16H22N2O2/c1-17(2)16(20)18(13-8-14-19)12-7-6-11-15-9-4-3-5-10-15/h3-5,8-10,13-14H,6-7,11-12H2,1-2H3/b13-8-
InChIKeyHCGWTRSWOYHDEG-JYRVWZFOSA-N
MW274.36 g/mol
LogP2.71
Rot. Bonds7

About 1,1-dimethyl-3-[(Z)-3-oxoprop-1-enyl]-3-(4-phenylbutyl)urea

1,1-dimethyl-3-[(Z)-3-oxoprop-1-enyl]-3-(4-phenylbutyl)urea (PubChem CID 130441937) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(Z)-3-oxoprop-1-enyl]-3-(4-phenylbutyl)urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[(Z)-3-oxoprop-1-enyl]-3-(4-phenylbutyl)urea
PubChem CID130441937
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1,1-dimethyl-3-[(Z)-3-oxoprop-1-enyl]-3-(4-phenylbutyl)urea
SMILESCN(C)C(=O)N(/C=C\C=O)CCCCc1ccccc1
InChIInChI=1S/C16H22N2O2/c1-17(2)16(20)18(13-8-14-19)12-7-6-11-15-9-4-3-5-10-15/h3-5,8-10,13-14H,6-7,11-12H2,1-2H3/b13-8-
InChIKeyHCGWTRSWOYHDEG-JYRVWZFOSA-N
XLogP2.71
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-3-oxobut-1-enyl]-N-(4-phenylbutyl)acetamide
CID 145371511
N-methyl-N-(4-phenylbutyl)prop-2-enamide
CID 60949708
2-amino-N-methyl-N-(4-phenylbutyl)acetamide
CID 60946836
N,N-dimethyl-9-phenylnona-2,4-dienamide
CID 123716646
6-phenyl-N,N-bis(6-phenylhexyl)hexan-1-amine
CID 21451220
2-bromo-N,2-dimethyl-N-(4-phenylbutyl)propanamide
CID 114328216
bis(N-methyl-N-(4-phenylbutyl)nonan-1-amine);oxalic acid
CID 173427638
N,N-dimethyl-10-phenyldeca-2,4-dienamide
CID 123909046
(2S)-2-amino-N-methyl-N-(4-phenylbutyl)butanamide
CID 79024406
N,N-dimethyl-7-phenylheptan-1-amine;hydrate
CID 173447731
N,N-dimethyl-18-phenyloctadecan-1-amine;hydrochloride
CID 173450545
N,N-dimethyl-9-phenylnonan-1-amine;hydrochloride
CID 173027256

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(Z)-3-oxoprop-1-enyl]-3-(4-phenylbutyl)urea?
The IUPAC name of 1,1-dimethyl-3-[(Z)-3-oxoprop-1-enyl]-3-(4-phenylbutyl)urea (CID 130441937) is 1,1-dimethyl-3-[(Z)-3-oxoprop-1-enyl]-3-(4-phenylbutyl)urea.
What is the SMILES notation for 1,1-dimethyl-3-[(Z)-3-oxoprop-1-enyl]-3-(4-phenylbutyl)urea?
The canonical SMILES for 1,1-dimethyl-3-[(Z)-3-oxoprop-1-enyl]-3-(4-phenylbutyl)urea is CN(C)C(=O)N(/C=C\C=O)CCCCc1ccccc1.
What is the InChIKey of 1,1-dimethyl-3-[(Z)-3-oxoprop-1-enyl]-3-(4-phenylbutyl)urea?
The InChIKey is HCGWTRSWOYHDEG-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-17(2)16(20)18(13-8-14-19)12-7-6-11-15-9-4-3-5-10-15/h3-5,8-10,13-14H,6-7,11-12H2,1-2H3/b13-8-.
What are the key properties of 1,1-dimethyl-3-[(Z)-3-oxoprop-1-enyl]-3-(4-phenylbutyl)urea?
1,1-dimethyl-3-[(Z)-3-oxoprop-1-enyl]-3-(4-phenylbutyl)urea has a molecular weight of 274.36 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(Z)-3-oxoprop-1-enyl]-3-(4-phenylbutyl)urea is sourced from PubChem (CID 130441937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).