1-[(2S)-2-(N-methylanilino)propyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea

C23H26N4O2 — CID 52501543

IUPAC1-[(2S)-2-(N-methylanilino)propyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea
SMILESC[C@@H](CNC(=O)Nc1cccc(OCc2ccncc2)c1)N(C)c1ccccc1
InChIInChI=1S/C23H26N4O2/c1-18(27(2)21-8-4-3-5-9-21)16-25-23(28)26-20-7-6-10-22(15-20)29-17-19-11-13-24-14-12-19/h3-15,18H,16-17H2,1-2H3,(H2,25,26,28)/t18-/m0/s1
InChIKeyPJNLIAFZDWNQND-SFHVURJKSA-N
MW390.49 g/mol
LogP4.31
Rot. Bonds8

About 1-[(2S)-2-(N-methylanilino)propyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea

1-[(2S)-2-(N-methylanilino)propyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea (PubChem CID 52501543) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 1-[(2S)-2-(N-methylanilino)propyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(N-methylanilino)propyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea
PubChem CID52501543
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name1-[(2S)-2-(N-methylanilino)propyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea
SMILESC[C@@H](CNC(=O)Nc1cccc(OCc2ccncc2)c1)N(C)c1ccccc1
InChIInChI=1S/C23H26N4O2/c1-18(27(2)21-8-4-3-5-9-21)16-25-23(28)26-20-7-6-10-22(15-20)29-17-19-11-13-24-14-12-19/h3-15,18H,16-17H2,1-2H3,(H2,25,26,28)/t18-/m0/s1
InChIKeyPJNLIAFZDWNQND-SFHVURJKSA-N
XLogP4.31
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-(N-methylanilino)propyl]-3-[3-(pyrazol-1-ylmethyl)phenyl]urea
CID 51946427
1-[(2R)-2-(N-methylanilino)propyl]-3-(3-pyrazol-1-ylphenyl)urea
CID 51954037
1-(furan-3-ylmethyl)-3-[3-(pyridin-4-ylmethoxy)phenyl]urea
CID 47041297
N-[2-fluoro-5-[[(2R)-2-(N-methylanilino)propyl]carbamoylamino]phenyl]acetamide
CID 51946412
1-[[3-(propan-2-ylamino)phenyl]methyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]urea
CID 167776675
1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(N-methylanilino)propyl]urea
CID 112826091
1-[(2S)-2-methyl-2-morpholin-4-ylbutyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea
CID 52522393
1-[2-(N-methylanilino)propyl]-3-[4-(1-methylimidazole-2-carbonyl)phenyl]urea
CID 51115577
1-(2,5-dimethylpyrazol-3-yl)-3-[(2R)-2-(N-methylanilino)propyl]urea
CID 94078524
1-[3-[(3-fluorophenyl)methoxy]phenyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111473952
2-[benzyl(methyl)amino]-N-(3-phenylmethoxyphenyl)acetamide
CID 54808615
1-(3-ethoxyphenyl)-3-(4-hydroxy-2-phenylbutyl)urea
CID 111453141

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(N-methylanilino)propyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea?
The IUPAC name of 1-[(2S)-2-(N-methylanilino)propyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea (CID 52501543) is 1-[(2S)-2-(N-methylanilino)propyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea.
What is the SMILES notation for 1-[(2S)-2-(N-methylanilino)propyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea?
The canonical SMILES for 1-[(2S)-2-(N-methylanilino)propyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea is C[C@@H](CNC(=O)Nc1cccc(OCc2ccncc2)c1)N(C)c1ccccc1.
What is the InChIKey of 1-[(2S)-2-(N-methylanilino)propyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea?
The InChIKey is PJNLIAFZDWNQND-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-18(27(2)21-8-4-3-5-9-21)16-25-23(28)26-20-7-6-10-22(15-20)29-17-19-11-13-24-14-12-19/h3-15,18H,16-17H2,1-2H3,(H2,25,26,28)/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-(N-methylanilino)propyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea?
1-[(2S)-2-(N-methylanilino)propyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea has a molecular weight of 390.49 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(N-methylanilino)propyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea is sourced from PubChem (CID 52501543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).