1-methyl-3-[4-[(1-propylpyrrol-2-yl)methylamino]phenyl]urea

C16H22N4O — CID 66412531

IUPAC1-methyl-3-[4-[(1-propylpyrrol-2-yl)methylamino]phenyl]urea
SMILESCCCn1cccc1CNc1ccc(NC(=O)NC)cc1
InChIInChI=1S/C16H22N4O/c1-3-10-20-11-4-5-15(20)12-18-13-6-8-14(9-7-13)19-16(21)17-2/h4-9,11,18H,3,10,12H2,1-2H3,(H2,17,19,21)
InChIKeyPZXGLMVGAPUIMK-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.26
Rot. Bonds6

About 1-methyl-3-[4-[(1-propylpyrrol-2-yl)methylamino]phenyl]urea

1-methyl-3-[4-[(1-propylpyrrol-2-yl)methylamino]phenyl]urea (PubChem CID 66412531) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-methyl-3-[4-[(1-propylpyrrol-2-yl)methylamino]phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-[(1-propylpyrrol-2-yl)methylamino]phenyl]urea
PubChem CID66412531
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name1-methyl-3-[4-[(1-propylpyrrol-2-yl)methylamino]phenyl]urea
SMILESCCCn1cccc1CNc1ccc(NC(=O)NC)cc1
InChIInChI=1S/C16H22N4O/c1-3-10-20-11-4-5-15(20)12-18-13-6-8-14(9-7-13)19-16(21)17-2/h4-9,11,18H,3,10,12H2,1-2H3,(H2,17,19,21)
InChIKeyPZXGLMVGAPUIMK-UHFFFAOYSA-N
XLogP3.26
TPSA58.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-3-[4-[(1-methylpyrrol-2-yl)methylamino]phenyl]urea
CID 62131330
N-methyl-3-[(1-propylpyrrol-2-yl)methylamino]benzamide
CID 66412863
4-pentyl-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66413662
4-butan-2-yl-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66412299
4-(difluoromethylsulfanyl)-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66412293
1-ethyl-5-[(1-propylpyrrol-2-yl)methylamino]pyridin-2-one
CID 66410985
1-[4-[(1-ethylimidazol-2-yl)methylamino]phenyl]-3-methylurea
CID 62349759
tert-butyl N-[4-[(1-ethylpyrrol-2-yl)methylamino]phenyl]carbamate
CID 107240502
methyl 3-[(1-propylpyrrol-2-yl)methylamino]benzoate
CID 66411900
N,2-dimethyl-3-[(1-propylpyrrol-2-yl)methylamino]benzamide
CID 66411550
1-methyl-3-[4-(pyridin-4-ylmethylamino)phenyl]urea
CID 43744357
2-[4-[(1-propylpyrrol-2-yl)methylamino]phenoxy]acetonitrile
CID 66410713

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[(1-propylpyrrol-2-yl)methylamino]phenyl]urea?
The IUPAC name of 1-methyl-3-[4-[(1-propylpyrrol-2-yl)methylamino]phenyl]urea (CID 66412531) is 1-methyl-3-[4-[(1-propylpyrrol-2-yl)methylamino]phenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-[(1-propylpyrrol-2-yl)methylamino]phenyl]urea?
The canonical SMILES for 1-methyl-3-[4-[(1-propylpyrrol-2-yl)methylamino]phenyl]urea is CCCn1cccc1CNc1ccc(NC(=O)NC)cc1.
What is the InChIKey of 1-methyl-3-[4-[(1-propylpyrrol-2-yl)methylamino]phenyl]urea?
The InChIKey is PZXGLMVGAPUIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-3-10-20-11-4-5-15(20)12-18-13-6-8-14(9-7-13)19-16(21)17-2/h4-9,11,18H,3,10,12H2,1-2H3,(H2,17,19,21).
What are the key properties of 1-methyl-3-[4-[(1-propylpyrrol-2-yl)methylamino]phenyl]urea?
1-methyl-3-[4-[(1-propylpyrrol-2-yl)methylamino]phenyl]urea has a molecular weight of 286.38 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[(1-propylpyrrol-2-yl)methylamino]phenyl]urea is sourced from PubChem (CID 66412531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).