1-[(4-methoxyphenyl)-phenylmethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

C27H30N2O2 — CID 2901383

IUPAC1-[(4-methoxyphenyl)-phenylmethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)NC(c2ccccc2)c2ccc(OC)cc2)c1
InChIInChI=1S/C27H30N2O2/c1-19(2)22-12-9-13-23(18-22)27(3,4)29-26(30)28-25(20-10-7-6-8-11-20)21-14-16-24(31-5)17-15-21/h6-18,25H,1H2,2-5H3,(H2,28,29,30)
InChIKeyDFKHXDHGZOTQJE-UHFFFAOYSA-N
MW414.55 g/mol
LogP6.05
Rot. Bonds7

About 1-[(4-methoxyphenyl)-phenylmethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

1-[(4-methoxyphenyl)-phenylmethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea (PubChem CID 2901383) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)-phenylmethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)-phenylmethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
PubChem CID2901383
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name1-[(4-methoxyphenyl)-phenylmethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)NC(c2ccccc2)c2ccc(OC)cc2)c1
InChIInChI=1S/C27H30N2O2/c1-19(2)22-12-9-13-23(18-22)27(3,4)29-26(30)28-25(20-10-7-6-8-11-20)21-14-16-24(31-5)17-15-21/h6-18,25H,1H2,2-5H3,(H2,28,29,30)
InChIKeyDFKHXDHGZOTQJE-UHFFFAOYSA-N
XLogP6.05
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)-phenylmethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The IUPAC name of 1-[(4-methoxyphenyl)-phenylmethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea (CID 2901383) is 1-[(4-methoxyphenyl)-phenylmethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea.
What is the SMILES notation for 1-[(4-methoxyphenyl)-phenylmethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The canonical SMILES for 1-[(4-methoxyphenyl)-phenylmethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea is C=C(C)c1cccc(C(C)(C)NC(=O)NC(c2ccccc2)c2ccc(OC)cc2)c1.
What is the InChIKey of 1-[(4-methoxyphenyl)-phenylmethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The InChIKey is DFKHXDHGZOTQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-19(2)22-12-9-13-23(18-22)27(3,4)29-26(30)28-25(20-10-7-6-8-11-20)21-14-16-24(31-5)17-15-21/h6-18,25H,1H2,2-5H3,(H2,28,29,30).
What are the key properties of 1-[(4-methoxyphenyl)-phenylmethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
1-[(4-methoxyphenyl)-phenylmethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea has a molecular weight of 414.55 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)-phenylmethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea is sourced from PubChem (CID 2901383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).