N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-(methylamino)butanamide;hydrochloride

C19H29ClN2O3 — CID 119749613

IUPACN-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-(methylamino)butanamide;hydrochloride
SMILESCNCCCC(=O)NCC1(c2ccc3c(c2)OCO3)CCCCC1.Cl
InChIInChI=1S/C19H28N2O3.ClH/c1-20-11-5-6-18(22)21-13-19(9-3-2-4-10-19)15-7-8-16-17(12-15)24-14-23-16;/h7-8,12,20H,2-6,9-11,13-14H2,1H3,(H,21,22);1H
InChIKeyMVKCYYONLUMNIR-UHFFFAOYSA-N
MW368.91 g/mol
LogP3.15
Rot. Bonds7

About N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-(methylamino)butanamide;hydrochloride

N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-(methylamino)butanamide;hydrochloride (PubChem CID 119749613) has the molecular formula C19H29ClN2O3 and a molecular weight of 368.91 g/mol. Its IUPAC name is N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-(methylamino)butanamide;hydrochloride.

Molecular Properties

Compound NameN-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-(methylamino)butanamide;hydrochloride
PubChem CID119749613
Molecular FormulaC19H29ClN2O3
Molecular Weight368.91 g/mol
Exact Mass368.19
IUPAC NameN-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-(methylamino)butanamide;hydrochloride
SMILESCNCCCC(=O)NCC1(c2ccc3c(c2)OCO3)CCCCC1.Cl
InChIInChI=1S/C19H28N2O3.ClH/c1-20-11-5-6-18(22)21-13-19(9-3-2-4-10-19)15-7-8-16-17(12-15)24-14-23-16;/h7-8,12,20H,2-6,9-11,13-14H2,1H3,(H,21,22);1H
InChIKeyMVKCYYONLUMNIR-UHFFFAOYSA-N
XLogP3.15
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-amino-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]heptanamide
CID 119749608
2-amino-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]acetamide
CID 119303765
N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 60578282
4-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]pentanamide;hydrochloride
CID 120559506
N-[[1-(3-chlorophenyl)cyclopentyl]methyl]-4-(methylamino)butanamide
CID 119749852
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N',N'-diethylpentanediamide
CID 56522025
1-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119303810
N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-(4-nitrophenyl)acetamide
CID 60578104
3-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]propanamide
CID 119303789
1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-propan-2-ylthiourea
CID 71885970
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-methylbutanamide
CID 51283138
2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylcarbamoylamino]-N-ethylpropanamide
CID 71886526

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-(methylamino)butanamide;hydrochloride?
The IUPAC name of N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-(methylamino)butanamide;hydrochloride (CID 119749613) is N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-(methylamino)butanamide;hydrochloride.
What is the SMILES notation for N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-(methylamino)butanamide;hydrochloride?
The canonical SMILES for N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-(methylamino)butanamide;hydrochloride is CNCCCC(=O)NCC1(c2ccc3c(c2)OCO3)CCCCC1.Cl.
What is the InChIKey of N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-(methylamino)butanamide;hydrochloride?
The InChIKey is MVKCYYONLUMNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3.ClH/c1-20-11-5-6-18(22)21-13-19(9-3-2-4-10-19)15-7-8-16-17(12-15)24-14-23-16;/h7-8,12,20H,2-6,9-11,13-14H2,1H3,(H,21,22);1H.
What are the key properties of N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-(methylamino)butanamide;hydrochloride?
N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-(methylamino)butanamide;hydrochloride has a molecular weight of 368.91 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-(methylamino)butanamide;hydrochloride is sourced from PubChem (CID 119749613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).