1-[[3-(propan-2-ylamino)phenyl]methyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]urea

C23H26N4O2 — CID 167776675

IUPAC1-[[3-(propan-2-ylamino)phenyl]methyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]urea
SMILESCC(C)Nc1cccc(CNC(=O)Nc2ccc(OCc3ccncc3)cc2)c1
InChIInChI=1S/C23H26N4O2/c1-17(2)26-21-5-3-4-19(14-21)15-25-23(28)27-20-6-8-22(9-7-20)29-16-18-10-12-24-13-11-18/h3-14,17,26H,15-16H2,1-2H3,(H2,25,27,28)
InChIKeyFKJITARTNNVUPD-UHFFFAOYSA-N
MW390.49 g/mol
LogP4.80
Rot. Bonds8

About 1-[[3-(propan-2-ylamino)phenyl]methyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]urea

1-[[3-(propan-2-ylamino)phenyl]methyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]urea (PubChem CID 167776675) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 1-[[3-(propan-2-ylamino)phenyl]methyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[[3-(propan-2-ylamino)phenyl]methyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]urea
PubChem CID167776675
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name1-[[3-(propan-2-ylamino)phenyl]methyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]urea
SMILESCC(C)Nc1cccc(CNC(=O)Nc2ccc(OCc3ccncc3)cc2)c1
InChIInChI=1S/C23H26N4O2/c1-17(2)26-21-5-3-4-19(14-21)15-25-23(28)27-20-6-8-22(9-7-20)29-16-18-10-12-24-13-11-18/h3-14,17,26H,15-16H2,1-2H3,(H2,25,27,28)
InChIKeyFKJITARTNNVUPD-UHFFFAOYSA-N
XLogP4.80
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-phenylmethoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 110706294
4-amino-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]pentanamide;dihydrochloride
CID 120565299
2-[4-[(3-acetamidophenyl)methylcarbamoylamino]phenoxy]-N-ethylacetamide
CID 55697379
1-(furan-3-ylmethyl)-3-[3-(pyridin-4-ylmethoxy)phenyl]urea
CID 47041297
1-[(4-methylphenyl)methyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]urea
CID 156825214
1-(4-phenylmethoxyphenyl)-3-propan-2-ylurea
CID 110755142
1-[3-(1-hydroxyethyl)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 61346080
1-(4-phenylmethoxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3514022
2-(3-fluorophenyl)-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]propanamide
CID 166214452
N-[[4-(phenoxymethyl)phenyl]methyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 39509628
1-[(2S)-2-(N-methylanilino)propyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea
CID 52501543
2-methyl-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]cyclopropane-1-carboxamide
CID 56823788

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(propan-2-ylamino)phenyl]methyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]urea?
The IUPAC name of 1-[[3-(propan-2-ylamino)phenyl]methyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]urea (CID 167776675) is 1-[[3-(propan-2-ylamino)phenyl]methyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]urea.
What is the SMILES notation for 1-[[3-(propan-2-ylamino)phenyl]methyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]urea?
The canonical SMILES for 1-[[3-(propan-2-ylamino)phenyl]methyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]urea is CC(C)Nc1cccc(CNC(=O)Nc2ccc(OCc3ccncc3)cc2)c1.
What is the InChIKey of 1-[[3-(propan-2-ylamino)phenyl]methyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]urea?
The InChIKey is FKJITARTNNVUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-17(2)26-21-5-3-4-19(14-21)15-25-23(28)27-20-6-8-22(9-7-20)29-16-18-10-12-24-13-11-18/h3-14,17,26H,15-16H2,1-2H3,(H2,25,27,28).
What are the key properties of 1-[[3-(propan-2-ylamino)phenyl]methyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]urea?
1-[[3-(propan-2-ylamino)phenyl]methyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]urea has a molecular weight of 390.49 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(propan-2-ylamino)phenyl]methyl]-3-[4-(pyridin-4-ylmethoxy)phenyl]urea is sourced from PubChem (CID 167776675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).