1-(3-cyanophenyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]urea

C14H20N4O — CID 51107741

IUPAC1-(3-cyanophenyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]urea
SMILESCC(C)N(C)CCNC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C14H20N4O/c1-11(2)18(3)8-7-16-14(19)17-13-6-4-5-12(9-13)10-15/h4-6,9,11H,7-8H2,1-3H3,(H2,16,17,19)
InChIKeyPQBXHBDMIVPECF-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.02
Rot. Bonds5

About 1-(3-cyanophenyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]urea

1-(3-cyanophenyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]urea (PubChem CID 51107741) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]urea
PubChem CID51107741
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name1-(3-cyanophenyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]urea
SMILESCC(C)N(C)CCNC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C14H20N4O/c1-11(2)18(3)8-7-16-14(19)17-13-6-4-5-12(9-13)10-15/h4-6,9,11H,7-8H2,1-3H3,(H2,16,17,19)
InChIKeyPQBXHBDMIVPECF-UHFFFAOYSA-N
XLogP2.02
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
CID 102816217
1-(2-chloroethyl)-3-(3-cyanophenyl)urea
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CID 112972654
1-(3-cyanophenyl)-3-(3-hydroxypropyl)urea
CID 43428235
1-(3-cyanophenyl)-3-(4-oxopentyl)urea
CID 58032873
1-(3-cyanophenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 112972330
N-(3-cyanophenyl)-2-[methyl(propyl)amino]propanamide
CID 43271245
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
2-[butyl(methyl)amino]-N-(3-cyanophenyl)propanamide
CID 42911942
1-(3-cyanophenyl)-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea
CID 113217348
1-(3-cyanophenyl)-3-(cyclopropylmethyl)urea
CID 47195799
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CID 42928067

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]urea (CID 51107741) is 1-(3-cyanophenyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]urea is CC(C)N(C)CCNC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]urea?
The InChIKey is PQBXHBDMIVPECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-11(2)18(3)8-7-16-14(19)17-13-6-4-5-12(9-13)10-15/h4-6,9,11H,7-8H2,1-3H3,(H2,16,17,19).
What are the key properties of 1-(3-cyanophenyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]urea?
1-(3-cyanophenyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]urea has a molecular weight of 260.34 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]urea is sourced from PubChem (CID 51107741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).