N-(cyclohexen-1-yl)-N-ethyl-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide

C21H29N5O — CID 51725617

IUPACN-(cyclohexen-1-yl)-N-ethyl-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
SMILESCCN(C(=O)CN(C)[C@@H](C)c1ccc(-n2cncn2)cc1)C1=CCCCC1
InChIInChI=1S/C21H29N5O/c1-4-25(19-8-6-5-7-9-19)21(27)14-24(3)17(2)18-10-12-20(13-11-18)26-16-22-15-23-26/h8,10-13,15-17H,4-7,9,14H2,1-3H3/t17-/m0/s1
InChIKeyNJYPRHAULWFPNE-KRWDZBQOSA-N
MW367.50 g/mol
LogP3.57
Rot. Bonds7

About N-(cyclohexen-1-yl)-N-ethyl-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide

N-(cyclohexen-1-yl)-N-ethyl-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide (PubChem CID 51725617) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is N-(cyclohexen-1-yl)-N-ethyl-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide.

Molecular Properties

Compound NameN-(cyclohexen-1-yl)-N-ethyl-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
PubChem CID51725617
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC NameN-(cyclohexen-1-yl)-N-ethyl-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
SMILESCCN(C(=O)CN(C)[C@@H](C)c1ccc(-n2cncn2)cc1)C1=CCCCC1
InChIInChI=1S/C21H29N5O/c1-4-25(19-8-6-5-7-9-19)21(27)14-24(3)17(2)18-10-12-20(13-11-18)26-16-22-15-23-26/h8,10-13,15-17H,4-7,9,14H2,1-3H3/t17-/m0/s1
InChIKeyNJYPRHAULWFPNE-KRWDZBQOSA-N
XLogP3.57
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-en-1-amine
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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexen-1-yl)-N-ethyl-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide?
The IUPAC name of N-(cyclohexen-1-yl)-N-ethyl-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide (CID 51725617) is N-(cyclohexen-1-yl)-N-ethyl-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide.
What is the SMILES notation for N-(cyclohexen-1-yl)-N-ethyl-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide?
The canonical SMILES for N-(cyclohexen-1-yl)-N-ethyl-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide is CCN(C(=O)CN(C)[C@@H](C)c1ccc(-n2cncn2)cc1)C1=CCCCC1.
What is the InChIKey of N-(cyclohexen-1-yl)-N-ethyl-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide?
The InChIKey is NJYPRHAULWFPNE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29N5O/c1-4-25(19-8-6-5-7-9-19)21(27)14-24(3)17(2)18-10-12-20(13-11-18)26-16-22-15-23-26/h8,10-13,15-17H,4-7,9,14H2,1-3H3/t17-/m0/s1.
What are the key properties of N-(cyclohexen-1-yl)-N-ethyl-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide?
N-(cyclohexen-1-yl)-N-ethyl-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide has a molecular weight of 367.50 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexen-1-yl)-N-ethyl-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide is sourced from PubChem (CID 51725617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).