N,N-bis(2-cyanoethyl)-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide

C31H42N4O3 — CID 127041316

IUPACN,N-bis(2-cyanoethyl)-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide
SMILESCCn1c(C(=O)N(CCC#N)CCC#N)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C31H42N4O3/c1-8-31(9-2,24-13-15-26(23(4)21-24)38-22-28(36)30(5,6)7)27-16-14-25(35(27)10-3)29(37)34(19-11-17-32)20-12-18-33/h13-16,21H,8-12,19-20,22H2,1-7H3
InChIKeyCTLHKPXBIYJSSE-UHFFFAOYSA-N
MW518.70 g/mol
LogP6.19
Rot. Bonds13

About N,N-bis(2-cyanoethyl)-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide

N,N-bis(2-cyanoethyl)-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide (PubChem CID 127041316) has the molecular formula C31H42N4O3 and a molecular weight of 518.70 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide
PubChem CID127041316
Molecular FormulaC31H42N4O3
Molecular Weight518.70 g/mol
Exact Mass518.33
IUPAC NameN,N-bis(2-cyanoethyl)-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide
SMILESCCn1c(C(=O)N(CCC#N)CCC#N)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C31H42N4O3/c1-8-31(9-2,24-13-15-26(23(4)21-24)38-22-28(36)30(5,6)7)27-16-14-25(35(27)10-3)29(37)34(19-11-17-32)20-12-18-33/h13-16,21H,8-12,19-20,22H2,1-7H3
InChIKeyCTLHKPXBIYJSSE-UHFFFAOYSA-N
XLogP6.19
TPSA99.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-hydroxybutan-2-yl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate
CID 127039939
(2S,3R)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylpentanoic acid
CID 127039940
dimethyl (2S)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]butanedioate
CID 73347981
[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl] ethanesulfonate
CID 11408888
methyl 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoate
CID 10387652
1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 15521396
1-ethyl-5-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide
CID 162674164
3,3-dimethyl-1-[2-methyl-4-[3-(4-methylsulfanyloxyphenyl)pentan-3-yl]phenoxy]butan-2-one
CID 143054655
2-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]sulfonylacetic acid
CID 11249140
but-3-yn-2-yl 1-ethyl-5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxylate
CID 127039937
2-[acetyl-[[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]amino]acetic acid
CID 10480925
5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde;methanethiol
CID 143055020

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-cyanoethyl)-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide?
The IUPAC name of N,N-bis(2-cyanoethyl)-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide (CID 127041316) is N,N-bis(2-cyanoethyl)-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide?
The canonical SMILES for N,N-bis(2-cyanoethyl)-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide is CCn1c(C(=O)N(CCC#N)CCC#N)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1.
What is the InChIKey of N,N-bis(2-cyanoethyl)-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide?
The InChIKey is CTLHKPXBIYJSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O3/c1-8-31(9-2,24-13-15-26(23(4)21-24)38-22-28(36)30(5,6)7)27-16-14-25(35(27)10-3)29(37)34(19-11-17-32)20-12-18-33/h13-16,21H,8-12,19-20,22H2,1-7H3.
What are the key properties of N,N-bis(2-cyanoethyl)-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide?
N,N-bis(2-cyanoethyl)-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide has a molecular weight of 518.70 g/mol, XLogP of 6.19, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-cyanoethyl)-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide is sourced from PubChem (CID 127041316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).