1-[(2E)-2-benzylideneheptyl]-3-(4-methoxyphenyl)-1-propan-2-ylurea

C25H34N2O2 — CID 42700321

IUPAC1-[(2E)-2-benzylideneheptyl]-3-(4-methoxyphenyl)-1-propan-2-ylurea
SMILESCCCCC/C(=C\c1ccccc1)CN(C(=O)Nc1ccc(OC)cc1)C(C)C
InChIInChI=1S/C25H34N2O2/c1-5-6-8-13-22(18-21-11-9-7-10-12-21)19-27(20(2)3)25(28)26-23-14-16-24(29-4)17-15-23/h7,9-12,14-18,20H,5-6,8,13,19H2,1-4H3,(H,26,28)/b22-18+
InChIKeyHDFBCUHWVYTREE-RELWKKBWSA-N
MW394.56 g/mol
LogP6.60
Rot. Bonds10

About 1-[(2E)-2-benzylideneheptyl]-3-(4-methoxyphenyl)-1-propan-2-ylurea

1-[(2E)-2-benzylideneheptyl]-3-(4-methoxyphenyl)-1-propan-2-ylurea (PubChem CID 42700321) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 1-[(2E)-2-benzylideneheptyl]-3-(4-methoxyphenyl)-1-propan-2-ylurea.

Molecular Properties

Compound Name1-[(2E)-2-benzylideneheptyl]-3-(4-methoxyphenyl)-1-propan-2-ylurea
PubChem CID42700321
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Name1-[(2E)-2-benzylideneheptyl]-3-(4-methoxyphenyl)-1-propan-2-ylurea
SMILESCCCCC/C(=C\c1ccccc1)CN(C(=O)Nc1ccc(OC)cc1)C(C)C
InChIInChI=1S/C25H34N2O2/c1-5-6-8-13-22(18-21-11-9-7-10-12-21)19-27(20(2)3)25(28)26-23-14-16-24(29-4)17-15-23/h7,9-12,14-18,20H,5-6,8,13,19H2,1-4H3,(H,26,28)/b22-18+
InChIKeyHDFBCUHWVYTREE-RELWKKBWSA-N
XLogP6.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4-methoxyphenyl)carbamoyl-propan-2-ylamino]acetate
CID 61021199
2-(2-benzylideneheptoxy)-1-(4-methoxyphenyl)ethanone
CID 54046508
1-(2-aminoethyl)-3-(4-methoxyphenyl)-1-propan-2-ylurea
CID 55151509
3-benzylideneoctanoate
CID 20981574
[(2Z)-2-benzylideneheptyl] 3-methylbutanoate
CID 6435835
2-[(4-methoxyphenyl)methylidene]octanoic acid
CID 67426612
(Z)-2-methoxy-N-(4-methoxyphenyl)-3-phenylprop-2-enamide
CID 56968197
ethyl 3-[butan-2-yl-[(4-methoxyphenyl)carbamoyl]amino]propanoate
CID 42697968
3-(3,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1-propan-2-ylurea
CID 42702397
N-[2-(4-methoxyanilino)-2-oxoethyl]nonanamide
CID 5172800
2-(methoxymethyl)dec-1-enylbenzene
CID 173133002
N,N'-bis(4-methoxyphenyl)dodecanediamide
CID 5187461

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-benzylideneheptyl]-3-(4-methoxyphenyl)-1-propan-2-ylurea?
The IUPAC name of 1-[(2E)-2-benzylideneheptyl]-3-(4-methoxyphenyl)-1-propan-2-ylurea (CID 42700321) is 1-[(2E)-2-benzylideneheptyl]-3-(4-methoxyphenyl)-1-propan-2-ylurea.
What is the SMILES notation for 1-[(2E)-2-benzylideneheptyl]-3-(4-methoxyphenyl)-1-propan-2-ylurea?
The canonical SMILES for 1-[(2E)-2-benzylideneheptyl]-3-(4-methoxyphenyl)-1-propan-2-ylurea is CCCCC/C(=C\c1ccccc1)CN(C(=O)Nc1ccc(OC)cc1)C(C)C.
What is the InChIKey of 1-[(2E)-2-benzylideneheptyl]-3-(4-methoxyphenyl)-1-propan-2-ylurea?
The InChIKey is HDFBCUHWVYTREE-RELWKKBWSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-5-6-8-13-22(18-21-11-9-7-10-12-21)19-27(20(2)3)25(28)26-23-14-16-24(29-4)17-15-23/h7,9-12,14-18,20H,5-6,8,13,19H2,1-4H3,(H,26,28)/b22-18+.
What are the key properties of 1-[(2E)-2-benzylideneheptyl]-3-(4-methoxyphenyl)-1-propan-2-ylurea?
1-[(2E)-2-benzylideneheptyl]-3-(4-methoxyphenyl)-1-propan-2-ylurea has a molecular weight of 394.56 g/mol, XLogP of 6.60, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-benzylideneheptyl]-3-(4-methoxyphenyl)-1-propan-2-ylurea is sourced from PubChem (CID 42700321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).