2-[(14R)-4-(cyanomethyl)-5,5,7,12,12,14-hexamethyl-1,4,7,11-tetrazacyclotetradec-1-yl]acetonitrile

C20H38N6 — CID 132555640

IUPAC2-[(14R)-4-(cyanomethyl)-5,5,7,12,12,14-hexamethyl-1,4,7,11-tetrazacyclotetradec-1-yl]acetonitrile
SMILESC[C@@H]1CC(C)(C)NCCCN(C)CC(C)(C)N(CC#N)CCN1CC#N
InChIInChI=1S/C20H38N6/c1-18-16-19(2,3)23-10-7-11-24(6)17-20(4,5)26(13-9-22)15-14-25(18)12-8-21/h18,23H,7,10-17H2,1-6H3/t18-/m1/s1
InChIKeyDWWPBTDAOXFQLI-GOSISDBHSA-N
MW362.57 g/mol
LogP1.90
Rot. Bonds2

About 2-[(14R)-4-(cyanomethyl)-5,5,7,12,12,14-hexamethyl-1,4,7,11-tetrazacyclotetradec-1-yl]acetonitrile

2-[(14R)-4-(cyanomethyl)-5,5,7,12,12,14-hexamethyl-1,4,7,11-tetrazacyclotetradec-1-yl]acetonitrile (PubChem CID 132555640) has the molecular formula C20H38N6 and a molecular weight of 362.57 g/mol. Its IUPAC name is 2-[(14R)-4-(cyanomethyl)-5,5,7,12,12,14-hexamethyl-1,4,7,11-tetrazacyclotetradec-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(14R)-4-(cyanomethyl)-5,5,7,12,12,14-hexamethyl-1,4,7,11-tetrazacyclotetradec-1-yl]acetonitrile
PubChem CID132555640
Molecular FormulaC20H38N6
Molecular Weight362.57 g/mol
Exact Mass362.32
IUPAC Name2-[(14R)-4-(cyanomethyl)-5,5,7,12,12,14-hexamethyl-1,4,7,11-tetrazacyclotetradec-1-yl]acetonitrile
SMILESC[C@@H]1CC(C)(C)NCCCN(C)CC(C)(C)N(CC#N)CCN1CC#N
InChIInChI=1S/C20H38N6/c1-18-16-19(2,3)23-10-7-11-24(6)17-20(4,5)26(13-9-22)15-14-25(18)12-8-21/h18,23H,7,10-17H2,1-6H3/t18-/m1/s1
InChIKeyDWWPBTDAOXFQLI-GOSISDBHSA-N
XLogP1.90
TPSA69.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.57
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(14R)-4-(cyanomethyl)-5,5,7,12,12,14-hexamethyl-1,4,7,11-tetrazacyclotetradec-1-yl]acetonitrile?
The IUPAC name of 2-[(14R)-4-(cyanomethyl)-5,5,7,12,12,14-hexamethyl-1,4,7,11-tetrazacyclotetradec-1-yl]acetonitrile (CID 132555640) is 2-[(14R)-4-(cyanomethyl)-5,5,7,12,12,14-hexamethyl-1,4,7,11-tetrazacyclotetradec-1-yl]acetonitrile.
What is the SMILES notation for 2-[(14R)-4-(cyanomethyl)-5,5,7,12,12,14-hexamethyl-1,4,7,11-tetrazacyclotetradec-1-yl]acetonitrile?
The canonical SMILES for 2-[(14R)-4-(cyanomethyl)-5,5,7,12,12,14-hexamethyl-1,4,7,11-tetrazacyclotetradec-1-yl]acetonitrile is C[C@@H]1CC(C)(C)NCCCN(C)CC(C)(C)N(CC#N)CCN1CC#N.
What is the InChIKey of 2-[(14R)-4-(cyanomethyl)-5,5,7,12,12,14-hexamethyl-1,4,7,11-tetrazacyclotetradec-1-yl]acetonitrile?
The InChIKey is DWWPBTDAOXFQLI-GOSISDBHSA-N. The full InChI is InChI=1S/C20H38N6/c1-18-16-19(2,3)23-10-7-11-24(6)17-20(4,5)26(13-9-22)15-14-25(18)12-8-21/h18,23H,7,10-17H2,1-6H3/t18-/m1/s1.
What are the key properties of 2-[(14R)-4-(cyanomethyl)-5,5,7,12,12,14-hexamethyl-1,4,7,11-tetrazacyclotetradec-1-yl]acetonitrile?
2-[(14R)-4-(cyanomethyl)-5,5,7,12,12,14-hexamethyl-1,4,7,11-tetrazacyclotetradec-1-yl]acetonitrile has a molecular weight of 362.57 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(14R)-4-(cyanomethyl)-5,5,7,12,12,14-hexamethyl-1,4,7,11-tetrazacyclotetradec-1-yl]acetonitrile is sourced from PubChem (CID 132555640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).