1,1-bis(cyanomethyl)-3-[4-[1-(ethylamino)ethyl]phenyl]urea

C15H19N5O — CID 61342198

IUPAC1,1-bis(cyanomethyl)-3-[4-[1-(ethylamino)ethyl]phenyl]urea
SMILESCCNC(C)c1ccc(NC(=O)N(CC#N)CC#N)cc1
InChIInChI=1S/C15H19N5O/c1-3-18-12(2)13-4-6-14(7-5-13)19-15(21)20(10-8-16)11-9-17/h4-7,12,18H,3,10-11H2,1-2H3,(H,19,21)
InChIKeyIJOCDEWOCYBTJZ-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.24
Rot. Bonds6

About 1,1-bis(cyanomethyl)-3-[4-[1-(ethylamino)ethyl]phenyl]urea

1,1-bis(cyanomethyl)-3-[4-[1-(ethylamino)ethyl]phenyl]urea (PubChem CID 61342198) has the molecular formula C15H19N5O and a molecular weight of 285.35 g/mol. Its IUPAC name is 1,1-bis(cyanomethyl)-3-[4-[1-(ethylamino)ethyl]phenyl]urea.

Molecular Properties

Compound Name1,1-bis(cyanomethyl)-3-[4-[1-(ethylamino)ethyl]phenyl]urea
PubChem CID61342198
Molecular FormulaC15H19N5O
Molecular Weight285.35 g/mol
Exact Mass285.16
IUPAC Name1,1-bis(cyanomethyl)-3-[4-[1-(ethylamino)ethyl]phenyl]urea
SMILESCCNC(C)c1ccc(NC(=O)N(CC#N)CC#N)cc1
InChIInChI=1S/C15H19N5O/c1-3-18-12(2)13-4-6-14(7-5-13)19-15(21)20(10-8-16)11-9-17/h4-7,12,18H,3,10-11H2,1-2H3,(H,19,21)
InChIKeyIJOCDEWOCYBTJZ-UHFFFAOYSA-N
XLogP2.24
TPSA91.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[1-(ethylamino)ethyl]phenyl]-1-(2-hydroxypropyl)-1-methylurea
CID 62338403
3-[4-[1-(ethylamino)ethyl]phenyl]-1-methyl-1-(2-methylbutan-2-yl)urea
CID 63962271
1,1-bis(cyanomethyl)-3-(4-methoxyphenyl)urea
CID 51050088
1-(cyclobutylmethyl)-3-[4-[1-(ethylamino)ethyl]phenyl]-1-methylurea
CID 62854786
1-(2-ethoxyethyl)-3-[4-[1-(ethylamino)ethyl]phenyl]-1-methylurea
CID 81043794
3-[4-[1-(2,2-dicyanoethenylamino)ethyl]phenyl]-1,1-diethylurea
CID 75416076
1,1-diethyl-3-[4-[1-(methylamino)ethyl]phenyl]urea
CID 61341996
1,1-bis(cyanomethyl)-3-[3-(1-hydroxyethyl)phenyl]urea
CID 61339790
3-[4-[1-(methylamino)ethyl]phenyl]-1,1-dipropylurea
CID 61339464
N-[4-[1-(ethylamino)ethyl]phenyl]-2-propan-2-yloxyacetamide
CID 112602421
N-[4-[1-(ethylamino)ethyl]phenyl]-2-phenylacetamide
CID 43507673
2-[N-(cyanomethyl)-4-[1-(propylamino)ethyl]anilino]acetonitrile
CID 43284110

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(cyanomethyl)-3-[4-[1-(ethylamino)ethyl]phenyl]urea?
The IUPAC name of 1,1-bis(cyanomethyl)-3-[4-[1-(ethylamino)ethyl]phenyl]urea (CID 61342198) is 1,1-bis(cyanomethyl)-3-[4-[1-(ethylamino)ethyl]phenyl]urea.
What is the SMILES notation for 1,1-bis(cyanomethyl)-3-[4-[1-(ethylamino)ethyl]phenyl]urea?
The canonical SMILES for 1,1-bis(cyanomethyl)-3-[4-[1-(ethylamino)ethyl]phenyl]urea is CCNC(C)c1ccc(NC(=O)N(CC#N)CC#N)cc1.
What is the InChIKey of 1,1-bis(cyanomethyl)-3-[4-[1-(ethylamino)ethyl]phenyl]urea?
The InChIKey is IJOCDEWOCYBTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O/c1-3-18-12(2)13-4-6-14(7-5-13)19-15(21)20(10-8-16)11-9-17/h4-7,12,18H,3,10-11H2,1-2H3,(H,19,21).
What are the key properties of 1,1-bis(cyanomethyl)-3-[4-[1-(ethylamino)ethyl]phenyl]urea?
1,1-bis(cyanomethyl)-3-[4-[1-(ethylamino)ethyl]phenyl]urea has a molecular weight of 285.35 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(cyanomethyl)-3-[4-[1-(ethylamino)ethyl]phenyl]urea is sourced from PubChem (CID 61342198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).