acetic acid;1-[(1-benzylcyclohexyl)methylcarbamoyloxy]butyl propanoate

C24H37NO6 — CID 67499498

IUPACacetic acid;1-[(1-benzylcyclohexyl)methylcarbamoyloxy]butyl propanoate
SMILESCC(=O)O.CCCC(OC(=O)CC)OC(=O)NCC1(Cc2ccccc2)CCCCC1
InChIInChI=1S/C22H33NO4.C2H4O2/c1-3-11-20(26-19(24)4-2)27-21(25)23-17-22(14-9-6-10-15-22)16-18-12-7-5-8-13-18;1-2(3)4/h5,7-8,12-13,20H,3-4,6,9-11,14-17H2,1-2H3,(H,23,25);1H3,(H,3,4)
InChIKeyWJSLIJXYSBGONK-UHFFFAOYSA-N
MW435.56 g/mol
LogP5.08
Rot. Bonds9

About acetic acid;1-[(1-benzylcyclohexyl)methylcarbamoyloxy]butyl propanoate

acetic acid;1-[(1-benzylcyclohexyl)methylcarbamoyloxy]butyl propanoate (PubChem CID 67499498) has the molecular formula C24H37NO6 and a molecular weight of 435.56 g/mol. Its IUPAC name is acetic acid;1-[(1-benzylcyclohexyl)methylcarbamoyloxy]butyl propanoate.

Molecular Properties

Compound Nameacetic acid;1-[(1-benzylcyclohexyl)methylcarbamoyloxy]butyl propanoate
PubChem CID67499498
Molecular FormulaC24H37NO6
Molecular Weight435.56 g/mol
Exact Mass435.26
IUPAC Nameacetic acid;1-[(1-benzylcyclohexyl)methylcarbamoyloxy]butyl propanoate
SMILESCC(=O)O.CCCC(OC(=O)CC)OC(=O)NCC1(Cc2ccccc2)CCCCC1
InChIInChI=1S/C22H33NO4.C2H4O2/c1-3-11-20(26-19(24)4-2)27-21(25)23-17-22(14-9-6-10-15-22)16-18-12-7-5-8-13-18;1-2(3)4/h5,7-8,12-13,20H,3-4,6,9-11,14-17H2,1-2H3,(H,23,25);1H3,(H,3,4)
InChIKeyWJSLIJXYSBGONK-UHFFFAOYSA-N
XLogP5.08
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1-benzylcyclopentyl)methyl]-2-hydroxypropanamide
CID 110010083
1-amino-N-[(1-benzylcyclobutyl)methyl]cyclopentane-1-carboxamide
CID 119345267
3-amino-N-[(1-benzylcyclobutyl)methyl]-2-methylbutanamide;hydrochloride
CID 120502353
acetic acid;[1-(isocyanatomethyl)cyclohexyl]methylbenzene
CID 87059240
1-phenoxybutyl propanoate
CID 139884705
1-[(1-benzylcyclobutyl)methyl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 97223869
(2S)-2-amino-N-[(1-benzylcyclobutyl)methyl]-4-methylpentanamide;hydrochloride
CID 119821689
(2S)-2-amino-N-[(1-benzylcyclobutyl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119345260
2-[(1-benzylcyclopentyl)methylcarbamoylamino]-N-methylacetamide
CID 75499278
[(2S)-1-amino-1-oxopentan-2-yl] N-benzylcarbamate
CID 175581620
2-[1-[[(2-amino-3-phenylpropanoyl)amino]methyl]cyclohexyl]acetic acid
CID 11507997
3-[(1-benzylcyclopentyl)methyl]-1-(2-hydroxyethyl)-1-methylurea
CID 110013379

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[(1-benzylcyclohexyl)methylcarbamoyloxy]butyl propanoate?
The IUPAC name of acetic acid;1-[(1-benzylcyclohexyl)methylcarbamoyloxy]butyl propanoate (CID 67499498) is acetic acid;1-[(1-benzylcyclohexyl)methylcarbamoyloxy]butyl propanoate.
What is the SMILES notation for acetic acid;1-[(1-benzylcyclohexyl)methylcarbamoyloxy]butyl propanoate?
The canonical SMILES for acetic acid;1-[(1-benzylcyclohexyl)methylcarbamoyloxy]butyl propanoate is CC(=O)O.CCCC(OC(=O)CC)OC(=O)NCC1(Cc2ccccc2)CCCCC1.
What is the InChIKey of acetic acid;1-[(1-benzylcyclohexyl)methylcarbamoyloxy]butyl propanoate?
The InChIKey is WJSLIJXYSBGONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO4.C2H4O2/c1-3-11-20(26-19(24)4-2)27-21(25)23-17-22(14-9-6-10-15-22)16-18-12-7-5-8-13-18;1-2(3)4/h5,7-8,12-13,20H,3-4,6,9-11,14-17H2,1-2H3,(H,23,25);1H3,(H,3,4).
What are the key properties of acetic acid;1-[(1-benzylcyclohexyl)methylcarbamoyloxy]butyl propanoate?
acetic acid;1-[(1-benzylcyclohexyl)methylcarbamoyloxy]butyl propanoate has a molecular weight of 435.56 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[(1-benzylcyclohexyl)methylcarbamoyloxy]butyl propanoate is sourced from PubChem (CID 67499498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).