3-(dimethylamino)propyl N-[3-[[3-(dimethylamino)propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate

C22H44N4O4 — CID 156847292

IUPAC3-(dimethylamino)propyl N-[3-[[3-(dimethylamino)propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCN(C)CCCOC(=O)NCC1(C)CC(NC(=O)OCCCN(C)C)CC(C)(C)C1
InChIInChI=1S/C22H44N4O4/c1-21(2)14-18(24-20(28)30-13-9-11-26(6)7)15-22(3,16-21)17-23-19(27)29-12-8-10-25(4)5/h18H,8-17H2,1-7H3,(H,23,27)(H,24,28)
InChIKeyGMVSOVZZUYYASH-UHFFFAOYSA-N
MW428.62 g/mol
LogP2.93
Rot. Bonds11

About 3-(dimethylamino)propyl N-[3-[[3-(dimethylamino)propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate

3-(dimethylamino)propyl N-[3-[[3-(dimethylamino)propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate (PubChem CID 156847292) has the molecular formula C22H44N4O4 and a molecular weight of 428.62 g/mol. Its IUPAC name is 3-(dimethylamino)propyl N-[3-[[3-(dimethylamino)propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate.

Molecular Properties

Compound Name3-(dimethylamino)propyl N-[3-[[3-(dimethylamino)propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
PubChem CID156847292
Molecular FormulaC22H44N4O4
Molecular Weight428.62 g/mol
Exact Mass428.34
IUPAC Name3-(dimethylamino)propyl N-[3-[[3-(dimethylamino)propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCN(C)CCCOC(=O)NCC1(C)CC(NC(=O)OCCCN(C)C)CC(C)(C)C1
InChIInChI=1S/C22H44N4O4/c1-21(2)14-18(24-20(28)30-13-9-11-26(6)7)15-22(3,16-21)17-23-19(27)29-12-8-10-25(4)5/h18H,8-17H2,1-7H3,(H,23,27)(H,24,28)
InChIKeyGMVSOVZZUYYASH-UHFFFAOYSA-N
XLogP2.93
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 122370708
2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 67181830
methyl N-[[5-[2-(methoxycarbonylamino)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methyl]carbamate
CID 118911971
6-[[5-(5,5-dimethylhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]hexyl 4,4-dimethylpentyl carbonate
CID 176797629
[3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
CID 154014296
1-[3-(dimethylamino)propyl]-3-[3-[[3-(dimethylamino)propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea
CID 156847269
2-[[3-[[[6,8-dioxo-13-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]tridecoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 177065449
2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 122658963
propyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate
CID 59172081
3-[2-hydroxyethyl-[2-[[5-[2-[2-hydroxyethyl-methyl-(3-sulfonatopropyl)azaniumyl]ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl]-methylazaniumyl]propane-1-sulfonate
CID 164809698
2-methoxyethyl N-[[5-(butan-2-yloxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate
CID 130346361
2-[[3,3,5-trimethyl-5-[[[4-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 146238395

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl N-[3-[[3-(dimethylamino)propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The IUPAC name of 3-(dimethylamino)propyl N-[3-[[3-(dimethylamino)propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate (CID 156847292) is 3-(dimethylamino)propyl N-[3-[[3-(dimethylamino)propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate.
What is the SMILES notation for 3-(dimethylamino)propyl N-[3-[[3-(dimethylamino)propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The canonical SMILES for 3-(dimethylamino)propyl N-[3-[[3-(dimethylamino)propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate is CN(C)CCCOC(=O)NCC1(C)CC(NC(=O)OCCCN(C)C)CC(C)(C)C1.
What is the InChIKey of 3-(dimethylamino)propyl N-[3-[[3-(dimethylamino)propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The InChIKey is GMVSOVZZUYYASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N4O4/c1-21(2)14-18(24-20(28)30-13-9-11-26(6)7)15-22(3,16-21)17-23-19(27)29-12-8-10-25(4)5/h18H,8-17H2,1-7H3,(H,23,27)(H,24,28).
What are the key properties of 3-(dimethylamino)propyl N-[3-[[3-(dimethylamino)propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate?
3-(dimethylamino)propyl N-[3-[[3-(dimethylamino)propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate has a molecular weight of 428.62 g/mol, XLogP of 2.93, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl N-[3-[[3-(dimethylamino)propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate is sourced from PubChem (CID 156847292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).