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

C29H35N3O2 — CID 10027132

IUPACN-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)cc1
InChIInChI=1S/C29H35N3O2/c1-19(2)24-12-9-13-25(20(3)4)27(24)32-29(34)30-18-26(22-10-7-6-8-11-22)31-28(33)23-16-14-21(5)15-17-23/h6-17,19-20,26H,18H2,1-5H3,(H,31,33)(H2,30,32,34)
InChIKeyIXYZVIMNGQLBLC-UHFFFAOYSA-N
MW457.62 g/mol
LogP6.53
Rot. Bonds8

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

N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-4-methylbenzamide (PubChem CID 10027132) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-4-methylbenzamide
PubChem CID10027132
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC NameN-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)cc1
InChIInChI=1S/C29H35N3O2/c1-19(2)24-12-9-13-25(20(3)4)27(24)32-29(34)30-18-26(22-10-7-6-8-11-22)31-28(33)23-16-14-21(5)15-17-23/h6-17,19-20,26H,18H2,1-5H3,(H,31,33)(H2,30,32,34)
InChIKeyIXYZVIMNGQLBLC-UHFFFAOYSA-N
XLogP6.53
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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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-methylbenzamide?
The IUPAC name of N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-4-methylbenzamide (CID 10027132) is N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-4-methylbenzamide is Cc1ccc(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-methylbenzamide?
The InChIKey is IXYZVIMNGQLBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-19(2)24-12-9-13-25(20(3)4)27(24)32-29(34)30-18-26(22-10-7-6-8-11-22)31-28(33)23-16-14-21(5)15-17-23/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-methylbenzamide?
N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]-4-methylbenzamide has a molecular weight of 457.62 g/mol, XLogP of 6.53, 8 rotatable bonds, 3 hydrogen bond donors, and 2 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-methylbenzamide is sourced from PubChem (CID 10027132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).