cis-(1S,3R)-1-N,3-N-bis(but-2-ynyl)cyclohexane-1,3-dicarboxamide

C16H22N2O2 — CID 119043342

IUPACcis-(1S,3R)-1-N,3-N-bis(but-2-ynyl)cyclohexane-1,3-dicarboxamide
SMILESCC#CCNC(=O)[C@@H]1CCC[C@H](C(=O)NCC#CC)C1
InChIInChI=1S/C16H22N2O2/c1-3-5-10-17-15(19)13-8-7-9-14(12-13)16(20)18-11-6-4-2/h13-14H,7-12H2,1-2H3,(H,17,19)(H,18,20)/t13-,14+
InChIKeyAATTZIACWFCKSS-OKILXGFUSA-N
MW274.36 g/mol
LogP1.07
Rot. Bonds4

About cis-(1S,3R)-1-N,3-N-bis(but-2-ynyl)cyclohexane-1,3-dicarboxamide

cis-(1S,3R)-1-N,3-N-bis(but-2-ynyl)cyclohexane-1,3-dicarboxamide (PubChem CID 119043342) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is cis-(1S,3R)-1-N,3-N-bis(but-2-ynyl)cyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-1-N,3-N-bis(but-2-ynyl)cyclohexane-1,3-dicarboxamide
PubChem CID119043342
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Namecis-(1S,3R)-1-N,3-N-bis(but-2-ynyl)cyclohexane-1,3-dicarboxamide
SMILESCC#CCNC(=O)[C@@H]1CCC[C@H](C(=O)NCC#CC)C1
InChIInChI=1S/C16H22N2O2/c1-3-5-10-17-15(19)13-8-7-9-14(12-13)16(20)18-11-6-4-2/h13-14H,7-12H2,1-2H3,(H,17,19)(H,18,20)/t13-,14+
InChIKeyAATTZIACWFCKSS-OKILXGFUSA-N
XLogP1.07
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-1-N,3-N-bis(but-2-ynyl)cyclohexane-1,3-dicarboxamide?
The IUPAC name of cis-(1S,3R)-1-N,3-N-bis(but-2-ynyl)cyclohexane-1,3-dicarboxamide (CID 119043342) is cis-(1S,3R)-1-N,3-N-bis(but-2-ynyl)cyclohexane-1,3-dicarboxamide.
What is the SMILES notation for cis-(1S,3R)-1-N,3-N-bis(but-2-ynyl)cyclohexane-1,3-dicarboxamide?
The canonical SMILES for cis-(1S,3R)-1-N,3-N-bis(but-2-ynyl)cyclohexane-1,3-dicarboxamide is CC#CCNC(=O)[C@@H]1CCC[C@H](C(=O)NCC#CC)C1.
What is the InChIKey of cis-(1S,3R)-1-N,3-N-bis(but-2-ynyl)cyclohexane-1,3-dicarboxamide?
The InChIKey is AATTZIACWFCKSS-OKILXGFUSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-5-10-17-15(19)13-8-7-9-14(12-13)16(20)18-11-6-4-2/h13-14H,7-12H2,1-2H3,(H,17,19)(H,18,20)/t13-,14+.
What are the key properties of cis-(1S,3R)-1-N,3-N-bis(but-2-ynyl)cyclohexane-1,3-dicarboxamide?
cis-(1S,3R)-1-N,3-N-bis(but-2-ynyl)cyclohexane-1,3-dicarboxamide has a molecular weight of 274.36 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-1-N,3-N-bis(but-2-ynyl)cyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 119043342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).