N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-4-methoxybenzamide

C29H35N3O3 — CID 10322632

IUPACN-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)cc1
InChIInChI=1S/C29H35N3O3/c1-19(2)24-12-9-13-25(20(3)4)27(24)32-29(34)30-18-26(21-10-7-6-8-11-21)31-28(33)22-14-16-23(35-5)17-15-22/h6-17,19-20,26H,18H2,1-5H3,(H,31,33)(H2,30,32,34)
InChIKeyYKTYLLDFBHXSBT-UHFFFAOYSA-N
MW473.62 g/mol
LogP6.23
Rot. Bonds9

About N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-4-methoxybenzamide

N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-4-methoxybenzamide (PubChem CID 10322632) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-4-methoxybenzamide
PubChem CID10322632
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC NameN-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)cc1
InChIInChI=1S/C29H35N3O3/c1-19(2)24-12-9-13-25(20(3)4)27(24)32-29(34)30-18-26(21-10-7-6-8-11-21)31-28(33)22-14-16-23(35-5)17-15-22/h6-17,19-20,26H,18H2,1-5H3,(H,31,33)(H2,30,32,34)
InChIKeyYKTYLLDFBHXSBT-UHFFFAOYSA-N
XLogP6.23
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-4-methoxybenzamide (CID 10322632) is N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)cc1.
What is the InChIKey of N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-4-methoxybenzamide?
The InChIKey is YKTYLLDFBHXSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-19(2)24-12-9-13-25(20(3)4)27(24)32-29(34)30-18-26(21-10-7-6-8-11-21)31-28(33)22-14-16-23(35-5)17-15-22/h6-17,19-20,26H,18H2,1-5H3,(H,31,33)(H2,30,32,34).
What are the key properties of N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-4-methoxybenzamide?
N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-4-methoxybenzamide has a molecular weight of 473.62 g/mol, XLogP of 6.23, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-4-methoxybenzamide is sourced from PubChem (CID 10322632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).