1-(3-amino-2,2-dimethylpropyl)-3-(4-cyanophenyl)-1-methylurea

C14H20N4O — CID 79652704

IUPAC1-(3-amino-2,2-dimethylpropyl)-3-(4-cyanophenyl)-1-methylurea
SMILESCN(CC(C)(C)CN)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C14H20N4O/c1-14(2,9-16)10-18(3)13(19)17-12-6-4-11(8-15)5-7-12/h4-7H,9-10,16H2,1-3H3,(H,17,19)
InChIKeySZKPKKCASUNJNF-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.01
Rot. Bonds4

About 1-(3-amino-2,2-dimethylpropyl)-3-(4-cyanophenyl)-1-methylurea

1-(3-amino-2,2-dimethylpropyl)-3-(4-cyanophenyl)-1-methylurea (PubChem CID 79652704) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-(3-amino-2,2-dimethylpropyl)-3-(4-cyanophenyl)-1-methylurea.

Molecular Properties

Compound Name1-(3-amino-2,2-dimethylpropyl)-3-(4-cyanophenyl)-1-methylurea
PubChem CID79652704
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name1-(3-amino-2,2-dimethylpropyl)-3-(4-cyanophenyl)-1-methylurea
SMILESCN(CC(C)(C)CN)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C14H20N4O/c1-14(2,9-16)10-18(3)13(19)17-12-6-4-11(8-15)5-7-12/h4-7H,9-10,16H2,1-3H3,(H,17,19)
InChIKeySZKPKKCASUNJNF-UHFFFAOYSA-N
XLogP2.01
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-amino-2,2-dimethylpropyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 79647075
N-(3-amino-2,2-dimethylpropyl)-N-[(4-benzamidophenyl)methyl]-4-cyanobenzamide
CID 23824787
1-(3-amino-2,2-dimethylpropyl)-3-(2-fluorophenyl)-1-methylurea
CID 79652509
N-(4-cyanophenyl)-2,2-dimethylpropanamide
CID 4927441
1-(4-aminophenyl)-3-(4-cyanophenyl)-1-methylurea
CID 28894609
3-(4-cyanophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
CID 114951741
1-(2-amino-1-cyclopropylethyl)-3-(4-cyanophenyl)-1-methylurea
CID 116652103
N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-amino-2,2-dimethylpropyl)-4-cyanobenzamide
CID 23938506
2-[2-aminoethyl(methyl)amino]-N-(4-cyanophenyl)acetamide
CID 62686451
2-[[2-(4-cyanoanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 62822509
N-(4-cyanophenyl)-2,2-difluoropropanamide
CID 142563454
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2,2-dimethylpropyl)-3-(4-cyanophenyl)-1-methylurea?
The IUPAC name of 1-(3-amino-2,2-dimethylpropyl)-3-(4-cyanophenyl)-1-methylurea (CID 79652704) is 1-(3-amino-2,2-dimethylpropyl)-3-(4-cyanophenyl)-1-methylurea.
What is the SMILES notation for 1-(3-amino-2,2-dimethylpropyl)-3-(4-cyanophenyl)-1-methylurea?
The canonical SMILES for 1-(3-amino-2,2-dimethylpropyl)-3-(4-cyanophenyl)-1-methylurea is CN(CC(C)(C)CN)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of 1-(3-amino-2,2-dimethylpropyl)-3-(4-cyanophenyl)-1-methylurea?
The InChIKey is SZKPKKCASUNJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-14(2,9-16)10-18(3)13(19)17-12-6-4-11(8-15)5-7-12/h4-7H,9-10,16H2,1-3H3,(H,17,19).
What are the key properties of 1-(3-amino-2,2-dimethylpropyl)-3-(4-cyanophenyl)-1-methylurea?
1-(3-amino-2,2-dimethylpropyl)-3-(4-cyanophenyl)-1-methylurea has a molecular weight of 260.34 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2,2-dimethylpropyl)-3-(4-cyanophenyl)-1-methylurea is sourced from PubChem (CID 79652704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).