N-ethyl-1-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]cyclohexane-1-carboxamide

C22H29N3O2 — CID 55968820

IUPACN-ethyl-1-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]cyclohexane-1-carboxamide
SMILESCCNC(=O)C1(NC(=O)CCc2ccc(-c3ccccc3)[nH]2)CCCCC1
InChIInChI=1S/C22H29N3O2/c1-2-23-21(27)22(15-7-4-8-16-22)25-20(26)14-12-18-11-13-19(24-18)17-9-5-3-6-10-17/h3,5-6,9-11,13,24H,2,4,7-8,12,14-16H2,1H3,(H,23,27)(H,25,26)
InChIKeyFMQXDYOEXTUOMH-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.57
Rot. Bonds7

About N-ethyl-1-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]cyclohexane-1-carboxamide

N-ethyl-1-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]cyclohexane-1-carboxamide (PubChem CID 55968820) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is N-ethyl-1-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]cyclohexane-1-carboxamide
PubChem CID55968820
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC NameN-ethyl-1-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]cyclohexane-1-carboxamide
SMILESCCNC(=O)C1(NC(=O)CCc2ccc(-c3ccccc3)[nH]2)CCCCC1
InChIInChI=1S/C22H29N3O2/c1-2-23-21(27)22(15-7-4-8-16-22)25-20(26)14-12-18-11-13-19(24-18)17-9-5-3-6-10-17/h3,5-6,9-11,13,24H,2,4,7-8,12,14-16H2,1H3,(H,23,27)(H,25,26)
InChIKeyFMQXDYOEXTUOMH-UHFFFAOYSA-N
XLogP3.57
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]cyclohexane-1-carboxamide?
The IUPAC name of N-ethyl-1-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]cyclohexane-1-carboxamide (CID 55968820) is N-ethyl-1-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-ethyl-1-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]cyclohexane-1-carboxamide?
The canonical SMILES for N-ethyl-1-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]cyclohexane-1-carboxamide is CCNC(=O)C1(NC(=O)CCc2ccc(-c3ccccc3)[nH]2)CCCCC1.
What is the InChIKey of N-ethyl-1-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]cyclohexane-1-carboxamide?
The InChIKey is FMQXDYOEXTUOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-2-23-21(27)22(15-7-4-8-16-22)25-20(26)14-12-18-11-13-19(24-18)17-9-5-3-6-10-17/h3,5-6,9-11,13,24H,2,4,7-8,12,14-16H2,1H3,(H,23,27)(H,25,26).
What are the key properties of N-ethyl-1-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]cyclohexane-1-carboxamide?
N-ethyl-1-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]cyclohexane-1-carboxamide has a molecular weight of 367.49 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 55968820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).