1-methyl-3-[4-(1H-pyrrol-3-ylmethylamino)phenyl]urea

C13H16N4O — CID 66407217

IUPAC1-methyl-3-[4-(1H-pyrrol-3-ylmethylamino)phenyl]urea
SMILESCNC(=O)Nc1ccc(NCc2cc[nH]c2)cc1
InChIInChI=1S/C13H16N4O/c1-14-13(18)17-12-4-2-11(3-5-12)16-9-10-6-7-15-8-10/h2-8,15-16H,9H2,1H3,(H2,14,17,18)
InChIKeyOYHRPPCIRFRIHN-UHFFFAOYSA-N
MW244.30 g/mol
LogP2.38
Rot. Bonds4

About 1-methyl-3-[4-(1H-pyrrol-3-ylmethylamino)phenyl]urea

1-methyl-3-[4-(1H-pyrrol-3-ylmethylamino)phenyl]urea (PubChem CID 66407217) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 1-methyl-3-[4-(1H-pyrrol-3-ylmethylamino)phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-(1H-pyrrol-3-ylmethylamino)phenyl]urea
PubChem CID66407217
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name1-methyl-3-[4-(1H-pyrrol-3-ylmethylamino)phenyl]urea
SMILESCNC(=O)Nc1ccc(NCc2cc[nH]c2)cc1
InChIInChI=1S/C13H16N4O/c1-14-13(18)17-12-4-2-11(3-5-12)16-9-10-6-7-15-8-10/h2-8,15-16H,9H2,1H3,(H2,14,17,18)
InChIKeyOYHRPPCIRFRIHN-UHFFFAOYSA-N
XLogP2.38
TPSA68.95 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-N-[4-(1H-pyrrol-3-ylmethylamino)phenyl]propanamide
CID 66408507
1-methyl-3-[4-(pyridin-4-ylmethylamino)phenyl]urea
CID 43744357
N,N-dimethyl-2-[4-(1H-pyrrol-3-ylmethylamino)phenyl]acetamide
CID 66409827
1-methyl-3-[4-[(4-methylsulfanylphenyl)methylamino]phenyl]urea
CID 43744305
1-[4-[(3-fluorophenyl)methylamino]phenyl]-3-methylurea
CID 43744329
4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66409169
1-methyl-3-[4-[(1-methylpyrrol-2-yl)methylamino]phenyl]urea
CID 62131330
1-[4-(2,2-dimethylpropylamino)phenyl]-3-methylurea
CID 61324339
1-[4-[(2,6-difluorophenyl)methylamino]phenyl]-3-methylurea
CID 43744335
1-methyl-3-[4-[(1-propylpyrrol-2-yl)methylamino]phenyl]urea
CID 66412531
1-(4-ethylphenyl)-3-methylurea
CID 54250791
2-chloro-N,N-dimethyl-5-(1H-pyrrol-3-ylmethylamino)benzamide
CID 66409168

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(1H-pyrrol-3-ylmethylamino)phenyl]urea?
The IUPAC name of 1-methyl-3-[4-(1H-pyrrol-3-ylmethylamino)phenyl]urea (CID 66407217) is 1-methyl-3-[4-(1H-pyrrol-3-ylmethylamino)phenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-(1H-pyrrol-3-ylmethylamino)phenyl]urea?
The canonical SMILES for 1-methyl-3-[4-(1H-pyrrol-3-ylmethylamino)phenyl]urea is CNC(=O)Nc1ccc(NCc2cc[nH]c2)cc1.
What is the InChIKey of 1-methyl-3-[4-(1H-pyrrol-3-ylmethylamino)phenyl]urea?
The InChIKey is OYHRPPCIRFRIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-14-13(18)17-12-4-2-11(3-5-12)16-9-10-6-7-15-8-10/h2-8,15-16H,9H2,1H3,(H2,14,17,18).
What are the key properties of 1-methyl-3-[4-(1H-pyrrol-3-ylmethylamino)phenyl]urea?
1-methyl-3-[4-(1H-pyrrol-3-ylmethylamino)phenyl]urea has a molecular weight of 244.30 g/mol, XLogP of 2.38, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(1H-pyrrol-3-ylmethylamino)phenyl]urea is sourced from PubChem (CID 66407217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).