1-benzyl-1-(1-cyclopropylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea

C24H28N2O3 — CID 86902544

IUPAC1-benzyl-1-(1-cyclopropylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea
SMILESC#CCOc1cc(CNC(=O)N(Cc2ccccc2)C(C)C2CC2)ccc1OC
InChIInChI=1S/C24H28N2O3/c1-4-14-29-23-15-20(10-13-22(23)28-3)16-25-24(27)26(18(2)21-11-12-21)17-19-8-6-5-7-9-19/h1,5-10,13,15,18,21H,11-12,14,16-17H2,2-3H3,(H,25,27)
InChIKeyRPPCJXZFFSDXDW-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.22
Rot. Bonds9

About 1-benzyl-1-(1-cyclopropylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea

1-benzyl-1-(1-cyclopropylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea (PubChem CID 86902544) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-benzyl-1-(1-cyclopropylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-benzyl-1-(1-cyclopropylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea
PubChem CID86902544
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name1-benzyl-1-(1-cyclopropylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea
SMILESC#CCOc1cc(CNC(=O)N(Cc2ccccc2)C(C)C2CC2)ccc1OC
InChIInChI=1S/C24H28N2O3/c1-4-14-29-23-15-20(10-13-22(23)28-3)16-25-24(27)26(18(2)21-11-12-21)17-19-8-6-5-7-9-19/h1,5-10,13,15,18,21H,11-12,14,16-17H2,2-3H3,(H,25,27)
InChIKeyRPPCJXZFFSDXDW-UHFFFAOYSA-N
XLogP4.22
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 86880145
methyl 2-[5-[benzyl(1-cyclopropylethyl)carbamoyl]-2-methoxyphenoxy]acetate
CID 55774668
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-(2-methyl-1-phenylpropyl)urea
CID 86880194
1-benzyl-1-[(1R)-1-cyclopropylethyl]-3-(pyridin-2-ylmethyl)urea
CID 95158324
N'-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-N'-propan-2-yloxamide
CID 108985863
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]urea
CID 86880198
3-benzyl-1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42708379
1-(2-hydroxy-2-naphthalen-2-ylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea
CID 86903823
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978713
4-bromo-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]benzamide
CID 86878304
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002149
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015531

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(1-cyclopropylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea?
The IUPAC name of 1-benzyl-1-(1-cyclopropylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea (CID 86902544) is 1-benzyl-1-(1-cyclopropylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea.
What is the SMILES notation for 1-benzyl-1-(1-cyclopropylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea?
The canonical SMILES for 1-benzyl-1-(1-cyclopropylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea is C#CCOc1cc(CNC(=O)N(Cc2ccccc2)C(C)C2CC2)ccc1OC.
What is the InChIKey of 1-benzyl-1-(1-cyclopropylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea?
The InChIKey is RPPCJXZFFSDXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-4-14-29-23-15-20(10-13-22(23)28-3)16-25-24(27)26(18(2)21-11-12-21)17-19-8-6-5-7-9-19/h1,5-10,13,15,18,21H,11-12,14,16-17H2,2-3H3,(H,25,27).
What are the key properties of 1-benzyl-1-(1-cyclopropylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea?
1-benzyl-1-(1-cyclopropylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea has a molecular weight of 392.50 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(1-cyclopropylethyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]urea is sourced from PubChem (CID 86902544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).