1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-diethyl-1-methylurea

C16H23N3O — CID 79161987

IUPAC1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-diethyl-1-methylurea
SMILESCCN(CC)C(=O)N(C)Cc1cccc(C#CCN)c1
InChIInChI=1S/C16H23N3O/c1-4-19(5-2)16(20)18(3)13-15-9-6-8-14(12-15)10-7-11-17/h6,8-9,12H,4-5,11,13,17H2,1-3H3
InChIKeyLHIPTCLFCCLPRJ-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.89
Rot. Bonds4

About 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-diethyl-1-methylurea

1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-diethyl-1-methylurea (PubChem CID 79161987) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-diethyl-1-methylurea.

Molecular Properties

Compound Name1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-diethyl-1-methylurea
PubChem CID79161987
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-diethyl-1-methylurea
SMILESCCN(CC)C(=O)N(C)Cc1cccc(C#CCN)c1
InChIInChI=1S/C16H23N3O/c1-4-19(5-2)16(20)18(3)13-15-9-6-8-14(12-15)10-7-11-17/h6,8-9,12H,4-5,11,13,17H2,1-3H3
InChIKeyLHIPTCLFCCLPRJ-UHFFFAOYSA-N
XLogP1.89
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79154209
1-ethyl-3-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-dimethylurea
CID 79162479
3-(3-aminoprop-1-ynyl)-N,N-diethylbenzamide
CID 60821032
1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79154096
1-[(3-chlorophenyl)methyl]-3,3-diethyl-1-methylurea
CID 115618548
1,1-diethyl-3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-methylurea
CID 79161393
1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79154097
N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-N,3,3-trimethylbutan-2-amine
CID 55008747
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-3-methoxypropan-2-ol
CID 54993979
N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pentanamide
CID 54967071
3-(3-aminoprop-1-ynyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 61439785

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-diethyl-1-methylurea?
The IUPAC name of 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-diethyl-1-methylurea (CID 79161987) is 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-diethyl-1-methylurea.
What is the SMILES notation for 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-diethyl-1-methylurea?
The canonical SMILES for 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-diethyl-1-methylurea is CCN(CC)C(=O)N(C)Cc1cccc(C#CCN)c1.
What is the InChIKey of 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-diethyl-1-methylurea?
The InChIKey is LHIPTCLFCCLPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-4-19(5-2)16(20)18(3)13-15-9-6-8-14(12-15)10-7-11-17/h6,8-9,12H,4-5,11,13,17H2,1-3H3.
What are the key properties of 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-diethyl-1-methylurea?
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-diethyl-1-methylurea has a molecular weight of 273.38 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-diethyl-1-methylurea is sourced from PubChem (CID 79161987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).