N-[2-(2-chloroethyl)pentyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide

C18H32ClNO — CID 106117756

IUPACN-[2-(2-chloroethyl)pentyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide
SMILESCCCC(CCCl)CNC(=O)C1CCC2CCCCC2C1
InChIInChI=1S/C18H32ClNO/c1-2-5-14(10-11-19)13-20-18(21)17-9-8-15-6-3-4-7-16(15)12-17/h14-17H,2-13H2,1H3,(H,20,21)
InChIKeyLQTJIRRMYKRHKH-UHFFFAOYSA-N
MW313.91 g/mol
LogP4.75
Rot. Bonds7

About N-[2-(2-chloroethyl)pentyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide

N-[2-(2-chloroethyl)pentyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide (PubChem CID 106117756) has the molecular formula C18H32ClNO and a molecular weight of 313.91 g/mol. Its IUPAC name is N-[2-(2-chloroethyl)pentyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chloroethyl)pentyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide
PubChem CID106117756
Molecular FormulaC18H32ClNO
Molecular Weight313.91 g/mol
Exact Mass313.22
IUPAC NameN-[2-(2-chloroethyl)pentyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide
SMILESCCCC(CCCl)CNC(=O)C1CCC2CCCCC2C1
InChIInChI=1S/C18H32ClNO/c1-2-5-14(10-11-19)13-20-18(21)17-9-8-15-6-3-4-7-16(15)12-17/h14-17H,2-13H2,1H3,(H,20,21)
InChIKeyLQTJIRRMYKRHKH-UHFFFAOYSA-N
XLogP4.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.91
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-chloroethyl)pentyl]-4,4-difluorocyclohexane-1-carboxamide
CID 106117502
N-(2-hydroxy-3-methylbutyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide
CID 109478559
N-(4-chloro-2-ethylbutyl)cyclobutanecarboxamide
CID 114306556
N-[2-(2-chloroethyl)pentyl]-2,2-dimethylcyclohexane-1-carboxamide
CID 106117575
N-[2-(2-aminoethyl)pentyl]cyclopentanecarboxamide
CID 106116208
3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-2-methoxypropanoic acid
CID 106107724
N-(2-bromo-4-methylpentyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide
CID 107157845
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpentan-1-one
CID 107891225
N-(1-hydroxypentan-3-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide
CID 115767243
N-[2-(2-chloroethyl)pentyl]-3-(oxan-2-yl)propanamide
CID 106117578
N-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide
CID 109478271
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propan-1-one
CID 114962133

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroethyl)pentyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide?
The IUPAC name of N-[2-(2-chloroethyl)pentyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide (CID 106117756) is N-[2-(2-chloroethyl)pentyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide.
What is the SMILES notation for N-[2-(2-chloroethyl)pentyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide?
The canonical SMILES for N-[2-(2-chloroethyl)pentyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide is CCCC(CCCl)CNC(=O)C1CCC2CCCCC2C1.
What is the InChIKey of N-[2-(2-chloroethyl)pentyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide?
The InChIKey is LQTJIRRMYKRHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32ClNO/c1-2-5-14(10-11-19)13-20-18(21)17-9-8-15-6-3-4-7-16(15)12-17/h14-17H,2-13H2,1H3,(H,20,21).
What are the key properties of N-[2-(2-chloroethyl)pentyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide?
N-[2-(2-chloroethyl)pentyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide has a molecular weight of 313.91 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroethyl)pentyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide is sourced from PubChem (CID 106117756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).