N'-[4-(dimethylamino)-4-phenylcyclohexyl]-N-[2-(N-ethyl-3-methylanilino)ethyl]butanediamide

C29H42N4O2 — CID 66621443

IUPACN'-[4-(dimethylamino)-4-phenylcyclohexyl]-N-[2-(N-ethyl-3-methylanilino)ethyl]butanediamide
SMILESCCN(CCNC(=O)CCC(=O)NC1CCC(c2ccccc2)(N(C)C)CC1)c1cccc(C)c1
InChIInChI=1S/C29H42N4O2/c1-5-33(26-13-9-10-23(2)22-26)21-20-30-27(34)14-15-28(35)31-25-16-18-29(19-17-25,32(3)4)24-11-7-6-8-12-24/h6-13,22,25H,5,14-21H2,1-4H3,(H,30,34)(H,31,35)
InChIKeyIJVLZMHQUXPJGR-UHFFFAOYSA-N
MW478.68 g/mol
LogP4.23
Rot. Bonds11

About N'-[4-(dimethylamino)-4-phenylcyclohexyl]-N-[2-(N-ethyl-3-methylanilino)ethyl]butanediamide

N'-[4-(dimethylamino)-4-phenylcyclohexyl]-N-[2-(N-ethyl-3-methylanilino)ethyl]butanediamide (PubChem CID 66621443) has the molecular formula C29H42N4O2 and a molecular weight of 478.68 g/mol. Its IUPAC name is N'-[4-(dimethylamino)-4-phenylcyclohexyl]-N-[2-(N-ethyl-3-methylanilino)ethyl]butanediamide.

Molecular Properties

Compound NameN'-[4-(dimethylamino)-4-phenylcyclohexyl]-N-[2-(N-ethyl-3-methylanilino)ethyl]butanediamide
PubChem CID66621443
Molecular FormulaC29H42N4O2
Molecular Weight478.68 g/mol
Exact Mass478.33
IUPAC NameN'-[4-(dimethylamino)-4-phenylcyclohexyl]-N-[2-(N-ethyl-3-methylanilino)ethyl]butanediamide
SMILESCCN(CCNC(=O)CCC(=O)NC1CCC(c2ccccc2)(N(C)C)CC1)c1cccc(C)c1
InChIInChI=1S/C29H42N4O2/c1-5-33(26-13-9-10-23(2)22-26)21-20-30-27(34)14-15-28(35)31-25-16-18-29(19-17-25,32(3)4)24-11-7-6-8-12-24/h6-13,22,25H,5,14-21H2,1-4H3,(H,30,34)(H,31,35)
InChIKeyIJVLZMHQUXPJGR-UHFFFAOYSA-N
XLogP4.23
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.68
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(dimethylamino)-4-phenylcyclohexyl]-N-[2-(N-ethyl-3-methylanilino)ethyl]butanediamide?
The IUPAC name of N'-[4-(dimethylamino)-4-phenylcyclohexyl]-N-[2-(N-ethyl-3-methylanilino)ethyl]butanediamide (CID 66621443) is N'-[4-(dimethylamino)-4-phenylcyclohexyl]-N-[2-(N-ethyl-3-methylanilino)ethyl]butanediamide.
What is the SMILES notation for N'-[4-(dimethylamino)-4-phenylcyclohexyl]-N-[2-(N-ethyl-3-methylanilino)ethyl]butanediamide?
The canonical SMILES for N'-[4-(dimethylamino)-4-phenylcyclohexyl]-N-[2-(N-ethyl-3-methylanilino)ethyl]butanediamide is CCN(CCNC(=O)CCC(=O)NC1CCC(c2ccccc2)(N(C)C)CC1)c1cccc(C)c1.
What is the InChIKey of N'-[4-(dimethylamino)-4-phenylcyclohexyl]-N-[2-(N-ethyl-3-methylanilino)ethyl]butanediamide?
The InChIKey is IJVLZMHQUXPJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O2/c1-5-33(26-13-9-10-23(2)22-26)21-20-30-27(34)14-15-28(35)31-25-16-18-29(19-17-25,32(3)4)24-11-7-6-8-12-24/h6-13,22,25H,5,14-21H2,1-4H3,(H,30,34)(H,31,35).
What are the key properties of N'-[4-(dimethylamino)-4-phenylcyclohexyl]-N-[2-(N-ethyl-3-methylanilino)ethyl]butanediamide?
N'-[4-(dimethylamino)-4-phenylcyclohexyl]-N-[2-(N-ethyl-3-methylanilino)ethyl]butanediamide has a molecular weight of 478.68 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(dimethylamino)-4-phenylcyclohexyl]-N-[2-(N-ethyl-3-methylanilino)ethyl]butanediamide is sourced from PubChem (CID 66621443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).