[4-[1-(1H-pyrrol-2-ylmethylamino)ethyl]phenyl]urea

C14H18N4O — CID 62340246

IUPAC[4-[1-(1H-pyrrol-2-ylmethylamino)ethyl]phenyl]urea
SMILESCC(NCc1ccc[nH]1)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C14H18N4O/c1-10(17-9-13-3-2-8-16-13)11-4-6-12(7-5-11)18-14(15)19/h2-8,10,16-17H,9H2,1H3,(H3,15,18,19)
InChIKeyAKZVEVPOAKAKOY-UHFFFAOYSA-N
MW258.33 g/mol
LogP2.36
Rot. Bonds5

About [4-[1-(1H-pyrrol-2-ylmethylamino)ethyl]phenyl]urea

[4-[1-(1H-pyrrol-2-ylmethylamino)ethyl]phenyl]urea (PubChem CID 62340246) has the molecular formula C14H18N4O and a molecular weight of 258.33 g/mol. Its IUPAC name is [4-[1-(1H-pyrrol-2-ylmethylamino)ethyl]phenyl]urea.

Molecular Properties

Compound Name[4-[1-(1H-pyrrol-2-ylmethylamino)ethyl]phenyl]urea
PubChem CID62340246
Molecular FormulaC14H18N4O
Molecular Weight258.33 g/mol
Exact Mass258.15
IUPAC Name[4-[1-(1H-pyrrol-2-ylmethylamino)ethyl]phenyl]urea
SMILESCC(NCc1ccc[nH]1)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C14H18N4O/c1-10(17-9-13-3-2-8-16-13)11-4-6-12(7-5-11)18-14(15)19/h2-8,10,16-17H,9H2,1H3,(H3,15,18,19)
InChIKeyAKZVEVPOAKAKOY-UHFFFAOYSA-N
XLogP2.36
TPSA82.94 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[1-[(2-bromophenyl)methylamino]ethyl]phenyl]urea
CID 43750000
[4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]phenyl]urea
CID 65312424
[4-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]ethyl]phenyl]urea
CID 43750027
[4-[1-(2-phenylethylamino)ethyl]phenyl]urea
CID 43749979
[4-[1-[(3-aminothiophen-2-yl)methylamino]ethyl]phenyl]urea
CID 66386169
[4-[1-[(1-methylpyrrol-3-yl)methylamino]ethyl]phenyl]urea
CID 66398981
[4-[1-(pentan-3-ylamino)ethyl]phenyl]urea
CID 43750016
[4-[1-[2-(dimethylamino)ethylamino]ethyl]phenyl]urea
CID 43754835
[4-[1-(2-methylsulfanylpropylamino)ethyl]phenyl]urea
CID 113349040
[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea
CID 81350343
[4-[1-[(4,5-dimethylthiophen-2-yl)methylamino]ethyl]phenyl]urea
CID 65246401
[4-[1-(cyclobutylmethylamino)ethyl]phenyl]urea
CID 43775240

Frequently Asked Questions

What is the IUPAC name of [4-[1-(1H-pyrrol-2-ylmethylamino)ethyl]phenyl]urea?
The IUPAC name of [4-[1-(1H-pyrrol-2-ylmethylamino)ethyl]phenyl]urea (CID 62340246) is [4-[1-(1H-pyrrol-2-ylmethylamino)ethyl]phenyl]urea.
What is the SMILES notation for [4-[1-(1H-pyrrol-2-ylmethylamino)ethyl]phenyl]urea?
The canonical SMILES for [4-[1-(1H-pyrrol-2-ylmethylamino)ethyl]phenyl]urea is CC(NCc1ccc[nH]1)c1ccc(NC(N)=O)cc1.
What is the InChIKey of [4-[1-(1H-pyrrol-2-ylmethylamino)ethyl]phenyl]urea?
The InChIKey is AKZVEVPOAKAKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-10(17-9-13-3-2-8-16-13)11-4-6-12(7-5-11)18-14(15)19/h2-8,10,16-17H,9H2,1H3,(H3,15,18,19).
What are the key properties of [4-[1-(1H-pyrrol-2-ylmethylamino)ethyl]phenyl]urea?
[4-[1-(1H-pyrrol-2-ylmethylamino)ethyl]phenyl]urea has a molecular weight of 258.33 g/mol, XLogP of 2.36, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(1H-pyrrol-2-ylmethylamino)ethyl]phenyl]urea is sourced from PubChem (CID 62340246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).