4-cyano-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]pyrrole-2-carboxamide

C23H30N4O2 — CID 72918434

IUPAC4-cyano-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]pyrrole-2-carboxamide
SMILESCOc1ccc(CCN(CC2CCN(C)CC2)C(=O)c2cc(C#N)cn2C)cc1
InChIInChI=1S/C23H30N4O2/c1-25-11-8-19(9-12-25)17-27(13-10-18-4-6-21(29-3)7-5-18)23(28)22-14-20(15-24)16-26(22)2/h4-7,14,16,19H,8-13,17H2,1-3H3
InChIKeyMZVSZQHJEMIJEJ-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.93
Rot. Bonds7

About 4-cyano-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]pyrrole-2-carboxamide

4-cyano-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]pyrrole-2-carboxamide (PubChem CID 72918434) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-cyano-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]pyrrole-2-carboxamide
PubChem CID72918434
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name4-cyano-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]pyrrole-2-carboxamide
SMILESCOc1ccc(CCN(CC2CCN(C)CC2)C(=O)c2cc(C#N)cn2C)cc1
InChIInChI=1S/C23H30N4O2/c1-25-11-8-19(9-12-25)17-27(13-10-18-4-6-21(29-3)7-5-18)23(28)22-14-20(15-24)16-26(22)2/h4-7,14,16,19H,8-13,17H2,1-3H3
InChIKeyMZVSZQHJEMIJEJ-UHFFFAOYSA-N
XLogP2.93
TPSA61.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,4,4-trifluoro-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]butanamide
CID 42526208
N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide
CID 25373827
N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]morpholine-2-carboxamide;dihydrochloride
CID 154900232
3-(furan-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]propanamide
CID 26399408
N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]methanesulfonamide
CID 72866904
2,4-dimethoxy-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)benzamide
CID 45210338
(3S)-3-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine
CID 150264737
2-(dimethylamino)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)benzamide
CID 42098691
N-[(4-methoxy-3-methylphenyl)methyl]-2-(4-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]ethanamine
CID 25457846
5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)furan-2-carboxamide
CID 42241109
2-(difluoromethoxy)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)benzamide
CID 72878220
N-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-N,2-dimethylpyrimidine-5-carboxamide
CID 72928817

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]pyrrole-2-carboxamide?
The IUPAC name of 4-cyano-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]pyrrole-2-carboxamide (CID 72918434) is 4-cyano-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]pyrrole-2-carboxamide is COc1ccc(CCN(CC2CCN(C)CC2)C(=O)c2cc(C#N)cn2C)cc1.
What is the InChIKey of 4-cyano-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]pyrrole-2-carboxamide?
The InChIKey is MZVSZQHJEMIJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-25-11-8-19(9-12-25)17-27(13-10-18-4-6-21(29-3)7-5-18)23(28)22-14-20(15-24)16-26(22)2/h4-7,14,16,19H,8-13,17H2,1-3H3.
What are the key properties of 4-cyano-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]pyrrole-2-carboxamide?
4-cyano-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]pyrrole-2-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 72918434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).