carbon dioxide;[5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate

C28H35N5O4 — CID 163611415

IUPACcarbon dioxide;[5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate
SMILESCCC1CCCC(Nc2ccc(-c3nnn(C)c3COC(=O)N(C)Cc3ccccc3)cc2)C1.O=C=O
InChIInChI=1S/C27H35N5O2.CO2/c1-4-20-11-8-12-24(17-20)28-23-15-13-22(14-16-23)26-25(32(3)30-29-26)19-34-27(33)31(2)18-21-9-6-5-7-10-21;2-1-3/h5-7,9-10,13-16,20,24,28H,4,8,11-12,17-19H2,1-3H3;
InChIKeyHGGCQMLWOPJDNY-UHFFFAOYSA-N
MW505.62 g/mol
LogP5.05
Rot. Bonds8

About carbon dioxide;[5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate

carbon dioxide;[5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate (PubChem CID 163611415) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is carbon dioxide;[5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate.

Molecular Properties

Compound Namecarbon dioxide;[5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate
PubChem CID163611415
Molecular FormulaC28H35N5O4
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC Namecarbon dioxide;[5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate
SMILESCCC1CCCC(Nc2ccc(-c3nnn(C)c3COC(=O)N(C)Cc3ccccc3)cc2)C1.O=C=O
InChIInChI=1S/C27H35N5O2.CO2/c1-4-20-11-8-12-24(17-20)28-23-15-13-22(14-16-23)26-25(32(3)30-29-26)19-34-27(33)31(2)18-21-9-6-5-7-10-21;2-1-3/h5-7,9-10,13-16,20,24,28H,4,8,11-12,17-19H2,1-3H3;
InChIKeyHGGCQMLWOPJDNY-UHFFFAOYSA-N
XLogP5.05
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;[5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate?
The IUPAC name of carbon dioxide;[5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate (CID 163611415) is carbon dioxide;[5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate.
What is the SMILES notation for carbon dioxide;[5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate?
The canonical SMILES for carbon dioxide;[5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate is CCC1CCCC(Nc2ccc(-c3nnn(C)c3COC(=O)N(C)Cc3ccccc3)cc2)C1.O=C=O.
What is the InChIKey of carbon dioxide;[5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate?
The InChIKey is HGGCQMLWOPJDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2.CO2/c1-4-20-11-8-12-24(17-20)28-23-15-13-22(14-16-23)26-25(32(3)30-29-26)19-34-27(33)31(2)18-21-9-6-5-7-10-21;2-1-3/h5-7,9-10,13-16,20,24,28H,4,8,11-12,17-19H2,1-3H3;.
What are the key properties of carbon dioxide;[5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate?
carbon dioxide;[5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate has a molecular weight of 505.62 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;[5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate is sourced from PubChem (CID 163611415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).