[4-[1-[(1-methylpyrrol-3-yl)methylamino]ethyl]phenyl]urea

C15H20N4O — CID 66398981

IUPAC[4-[1-[(1-methylpyrrol-3-yl)methylamino]ethyl]phenyl]urea
SMILESCC(NCc1ccn(C)c1)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C15H20N4O/c1-11(17-9-12-7-8-19(2)10-12)13-3-5-14(6-4-13)18-15(16)20/h3-8,10-11,17H,9H2,1-2H3,(H3,16,18,20)
InChIKeyNZPKKAIWKCKQIB-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.37
Rot. Bonds5

About [4-[1-[(1-methylpyrrol-3-yl)methylamino]ethyl]phenyl]urea

[4-[1-[(1-methylpyrrol-3-yl)methylamino]ethyl]phenyl]urea (PubChem CID 66398981) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is [4-[1-[(1-methylpyrrol-3-yl)methylamino]ethyl]phenyl]urea.

Molecular Properties

Compound Name[4-[1-[(1-methylpyrrol-3-yl)methylamino]ethyl]phenyl]urea
PubChem CID66398981
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name[4-[1-[(1-methylpyrrol-3-yl)methylamino]ethyl]phenyl]urea
SMILESCC(NCc1ccn(C)c1)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C15H20N4O/c1-11(17-9-12-7-8-19(2)10-12)13-3-5-14(6-4-13)18-15(16)20/h3-8,10-11,17H,9H2,1-2H3,(H3,16,18,20)
InChIKeyNZPKKAIWKCKQIB-UHFFFAOYSA-N
XLogP2.37
TPSA72.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)-N-[(1-methylpyrrol-3-yl)methyl]ethanamine
CID 66399983
1-(4-bromophenyl)-N-[(1-methylpyrrol-3-yl)methyl]ethanamine
CID 66398996
(2S)-2-[(1-methylpyrrol-3-yl)methylamino]propanamide
CID 103992330
[4-[1-(pentan-3-ylamino)ethyl]phenyl]urea
CID 43750016
[4-[1-[(3-aminothiophen-2-yl)methylamino]ethyl]phenyl]urea
CID 66386169
[4-[1-[2-(1-methylpyrazol-4-yl)ethylamino]ethyl]phenyl]urea
CID 80685837
(2R)-N-methyl-2-[(1-methylpyrrol-3-yl)methylamino]propanamide
CID 103872075
[4-[1-[(2-bromophenyl)methylamino]ethyl]phenyl]urea
CID 43750000
[4-[1-(1H-pyrrol-2-ylmethylamino)ethyl]phenyl]urea
CID 62340246
[4-[1-(2-phenylethylamino)ethyl]phenyl]urea
CID 43749979
[4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]phenyl]urea
CID 65312424
[4-[1-(2-methylsulfanylpropylamino)ethyl]phenyl]urea
CID 113349040

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(1-methylpyrrol-3-yl)methylamino]ethyl]phenyl]urea?
The IUPAC name of [4-[1-[(1-methylpyrrol-3-yl)methylamino]ethyl]phenyl]urea (CID 66398981) is [4-[1-[(1-methylpyrrol-3-yl)methylamino]ethyl]phenyl]urea.
What is the SMILES notation for [4-[1-[(1-methylpyrrol-3-yl)methylamino]ethyl]phenyl]urea?
The canonical SMILES for [4-[1-[(1-methylpyrrol-3-yl)methylamino]ethyl]phenyl]urea is CC(NCc1ccn(C)c1)c1ccc(NC(N)=O)cc1.
What is the InChIKey of [4-[1-[(1-methylpyrrol-3-yl)methylamino]ethyl]phenyl]urea?
The InChIKey is NZPKKAIWKCKQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-11(17-9-12-7-8-19(2)10-12)13-3-5-14(6-4-13)18-15(16)20/h3-8,10-11,17H,9H2,1-2H3,(H3,16,18,20).
What are the key properties of [4-[1-[(1-methylpyrrol-3-yl)methylamino]ethyl]phenyl]urea?
[4-[1-[(1-methylpyrrol-3-yl)methylamino]ethyl]phenyl]urea has a molecular weight of 272.35 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(1-methylpyrrol-3-yl)methylamino]ethyl]phenyl]urea is sourced from PubChem (CID 66398981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).