1-[2-(N-methylanilino)propyl]-3-[4-(1-methylimidazole-2-carbonyl)phenyl]urea

C22H25N5O2 — CID 51115577

IUPAC1-[2-(N-methylanilino)propyl]-3-[4-(1-methylimidazole-2-carbonyl)phenyl]urea
SMILESCC(CNC(=O)Nc1ccc(C(=O)c2nccn2C)cc1)N(C)c1ccccc1
InChIInChI=1S/C22H25N5O2/c1-16(27(3)19-7-5-4-6-8-19)15-24-22(29)25-18-11-9-17(10-12-18)20(28)21-23-13-14-26(21)2/h4-14,16H,15H2,1-3H3,(H2,24,25,29)
InChIKeyNECBGAAUUJZEHE-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.30
Rot. Bonds7

About 1-[2-(N-methylanilino)propyl]-3-[4-(1-methylimidazole-2-carbonyl)phenyl]urea

1-[2-(N-methylanilino)propyl]-3-[4-(1-methylimidazole-2-carbonyl)phenyl]urea (PubChem CID 51115577) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 1-[2-(N-methylanilino)propyl]-3-[4-(1-methylimidazole-2-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(N-methylanilino)propyl]-3-[4-(1-methylimidazole-2-carbonyl)phenyl]urea
PubChem CID51115577
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name1-[2-(N-methylanilino)propyl]-3-[4-(1-methylimidazole-2-carbonyl)phenyl]urea
SMILESCC(CNC(=O)Nc1ccc(C(=O)c2nccn2C)cc1)N(C)c1ccccc1
InChIInChI=1S/C22H25N5O2/c1-16(27(3)19-7-5-4-6-8-19)15-24-22(29)25-18-11-9-17(10-12-18)20(28)21-23-13-14-26(21)2/h4-14,16H,15H2,1-3H3,(H2,24,25,29)
InChIKeyNECBGAAUUJZEHE-UHFFFAOYSA-N
XLogP3.30
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(cyclopropylcarbamoylamino)-N-[2-(N-methylanilino)propyl]benzamide
CID 47056970
1-[4-(1-methylimidazole-2-carbonyl)phenyl]-3-[(2R)-4-methyl-2-morpholin-4-ylpentyl]urea
CID 52516653
1-[(2R)-2-(N-methylanilino)propyl]-3-(3-pyrazol-1-ylphenyl)urea
CID 51954037
1-[(2R)-2-(N-methylanilino)propyl]-3-[3-(pyrazol-1-ylmethyl)phenyl]urea
CID 51946427
1-(2,5-dimethylpyrazol-3-yl)-3-[(2R)-2-(N-methylanilino)propyl]urea
CID 94078524
1-(2-hydroxyethyl)-3-[(2R)-2-(N-methylanilino)propyl]-1-[(1-methylimidazol-2-yl)methyl]urea
CID 125436502
N-[4-(1-methylimidazole-2-carbonyl)phenyl]pyridine-4-carboxamide
CID 17414915
N-[2-fluoro-5-[[(2R)-2-(N-methylanilino)propyl]carbamoylamino]phenyl]acetamide
CID 51946412
1-[(2S)-2-(N-methylanilino)propyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea
CID 52501543
N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-nitrobenzamide
CID 31933737
3,5-dimethyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide
CID 51187656
4-chloro-N-[1-[4-(1-methylimidazole-2-carbonyl)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 60521865

Frequently Asked Questions

What is the IUPAC name of 1-[2-(N-methylanilino)propyl]-3-[4-(1-methylimidazole-2-carbonyl)phenyl]urea?
The IUPAC name of 1-[2-(N-methylanilino)propyl]-3-[4-(1-methylimidazole-2-carbonyl)phenyl]urea (CID 51115577) is 1-[2-(N-methylanilino)propyl]-3-[4-(1-methylimidazole-2-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[2-(N-methylanilino)propyl]-3-[4-(1-methylimidazole-2-carbonyl)phenyl]urea?
The canonical SMILES for 1-[2-(N-methylanilino)propyl]-3-[4-(1-methylimidazole-2-carbonyl)phenyl]urea is CC(CNC(=O)Nc1ccc(C(=O)c2nccn2C)cc1)N(C)c1ccccc1.
What is the InChIKey of 1-[2-(N-methylanilino)propyl]-3-[4-(1-methylimidazole-2-carbonyl)phenyl]urea?
The InChIKey is NECBGAAUUJZEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-16(27(3)19-7-5-4-6-8-19)15-24-22(29)25-18-11-9-17(10-12-18)20(28)21-23-13-14-26(21)2/h4-14,16H,15H2,1-3H3,(H2,24,25,29).
What are the key properties of 1-[2-(N-methylanilino)propyl]-3-[4-(1-methylimidazole-2-carbonyl)phenyl]urea?
1-[2-(N-methylanilino)propyl]-3-[4-(1-methylimidazole-2-carbonyl)phenyl]urea has a molecular weight of 391.48 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(N-methylanilino)propyl]-3-[4-(1-methylimidazole-2-carbonyl)phenyl]urea is sourced from PubChem (CID 51115577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).