N-[2-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]amino]-2-oxoethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide

C29H37N5O4 — CID 66703337

IUPACN-[2-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]amino]-2-oxoethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccccc1-c1noc(C(=O)NCC(=O)NC2CCC(C(CCc3ccccc3)N(C)C)CC2)n1
InChIInChI=1S/C29H37N5O4/c1-34(2)24(18-13-20-9-5-4-6-10-20)21-14-16-22(17-15-21)31-26(35)19-30-28(36)29-32-27(33-38-29)23-11-7-8-12-25(23)37-3/h4-12,21-22,24H,13-19H2,1-3H3,(H,30,36)(H,31,35)
InChIKeyDITZROFSGVXZJG-UHFFFAOYSA-N
MW519.65 g/mol
LogP3.71
Rot. Bonds11

About N-[2-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]amino]-2-oxoethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide

N-[2-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]amino]-2-oxoethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 66703337) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is N-[2-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]amino]-2-oxoethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]amino]-2-oxoethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID66703337
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC NameN-[2-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]amino]-2-oxoethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccccc1-c1noc(C(=O)NCC(=O)NC2CCC(C(CCc3ccccc3)N(C)C)CC2)n1
InChIInChI=1S/C29H37N5O4/c1-34(2)24(18-13-20-9-5-4-6-10-20)21-14-16-22(17-15-21)31-26(35)19-30-28(36)29-32-27(33-38-29)23-11-7-8-12-25(23)37-3/h4-12,21-22,24H,13-19H2,1-3H3,(H,30,36)(H,31,35)
InChIKeyDITZROFSGVXZJG-UHFFFAOYSA-N
XLogP3.71
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]amino]-2-oxoethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[2-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]amino]-2-oxoethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide (CID 66703337) is N-[2-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]amino]-2-oxoethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[2-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]amino]-2-oxoethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[2-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]amino]-2-oxoethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide is COc1ccccc1-c1noc(C(=O)NCC(=O)NC2CCC(C(CCc3ccccc3)N(C)C)CC2)n1.
What is the InChIKey of N-[2-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]amino]-2-oxoethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is DITZROFSGVXZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-34(2)24(18-13-20-9-5-4-6-10-20)21-14-16-22(17-15-21)31-26(35)19-30-28(36)29-32-27(33-38-29)23-11-7-8-12-25(23)37-3/h4-12,21-22,24H,13-19H2,1-3H3,(H,30,36)(H,31,35).
What are the key properties of N-[2-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]amino]-2-oxoethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide?
N-[2-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]amino]-2-oxoethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 519.65 g/mol, XLogP of 3.71, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]amino]-2-oxoethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 66703337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).