ethyl N-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamate;4-hydroxybutyl acetate

C22H42N2O5 — CID 91098128

IUPACethyl N-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamate;4-hydroxybutyl acetate
SMILESCC(=O)OCCCCO.CCOC(=O)NC1CCC(CC2CCC(N)CC2)CC1
InChIInChI=1S/C16H30N2O2.C6H12O3/c1-2-20-16(19)18-15-9-5-13(6-10-15)11-12-3-7-14(17)8-4-12;1-6(8)9-5-3-2-4-7/h12-15H,2-11,17H2,1H3,(H,18,19);7H,2-5H2,1H3
InChIKeyLCWJYZOCTFTFSE-UHFFFAOYSA-N
MW414.59 g/mol
LogP3.52
Rot. Bonds8

About ethyl N-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamate;4-hydroxybutyl acetate

ethyl N-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamate;4-hydroxybutyl acetate (PubChem CID 91098128) has the molecular formula C22H42N2O5 and a molecular weight of 414.59 g/mol. Its IUPAC name is ethyl N-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamate;4-hydroxybutyl acetate.

Molecular Properties

Compound Nameethyl N-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamate;4-hydroxybutyl acetate
PubChem CID91098128
Molecular FormulaC22H42N2O5
Molecular Weight414.59 g/mol
Exact Mass414.31
IUPAC Nameethyl N-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamate;4-hydroxybutyl acetate
SMILESCC(=O)OCCCCO.CCOC(=O)NC1CCC(CC2CCC(N)CC2)CC1
InChIInChI=1S/C16H30N2O2.C6H12O3/c1-2-20-16(19)18-15-9-5-13(6-10-15)11-12-3-7-14(17)8-4-12;1-6(8)9-5-3-2-4-7/h12-15H,2-11,17H2,1H3,(H,18,19);7H,2-5H2,1H3
InChIKeyLCWJYZOCTFTFSE-UHFFFAOYSA-N
XLogP3.52
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[4-[[4-(hexoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 170941393
ethyl N-(4-butylcyclohexyl)carbamate
CID 145473547
ethyl N-(4-propylcyclohexyl)carbamate
CID 61381222
amino N-[4-[[4-(aminooxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 126490326
ethyl N-[4-(methylamino)cyclohexyl]carbamate
CID 43653652
4-methoxybutyl 2-[4-[[4-[2-[4-[[4-[(4-acetamidocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetate
CID 159322941
copper;4-hydroxybutyl acetate
CID 174883849
2-hydroxyethyl N-(4-propylcyclohexyl)carbamate
CID 79349163
(4-methyl-3-oxopent-4-enyl) N-[4-[[4-[(4-methyl-3-oxopent-4-enoxy)carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate
CID 129070830
butan-1-ol;4-hydroxybutyl acetate
CID 141004053
ethyl 2-[(4-aminocyclohexyl)amino]-2-oxoacetate
CID 165449507
ethyl N-(4-oxocyclohexyl)carbamate
CID 12546192

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamate;4-hydroxybutyl acetate?
The IUPAC name of ethyl N-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamate;4-hydroxybutyl acetate (CID 91098128) is ethyl N-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamate;4-hydroxybutyl acetate.
What is the SMILES notation for ethyl N-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamate;4-hydroxybutyl acetate?
The canonical SMILES for ethyl N-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamate;4-hydroxybutyl acetate is CC(=O)OCCCCO.CCOC(=O)NC1CCC(CC2CCC(N)CC2)CC1.
What is the InChIKey of ethyl N-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamate;4-hydroxybutyl acetate?
The InChIKey is LCWJYZOCTFTFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2.C6H12O3/c1-2-20-16(19)18-15-9-5-13(6-10-15)11-12-3-7-14(17)8-4-12;1-6(8)9-5-3-2-4-7/h12-15H,2-11,17H2,1H3,(H,18,19);7H,2-5H2,1H3.
What are the key properties of ethyl N-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamate;4-hydroxybutyl acetate?
ethyl N-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamate;4-hydroxybutyl acetate has a molecular weight of 414.59 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]carbamate;4-hydroxybutyl acetate is sourced from PubChem (CID 91098128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).