N-[[1-[(2-chloroacetyl)amino]cycloheptyl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide

C21H29ClN2O2 — CID 154874717

IUPACN-[[1-[(2-chloroacetyl)amino]cycloheptyl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESO=C(CCl)NC1(CNC(=O)c2ccc3c(c2)CCCC3)CCCCCC1
InChIInChI=1S/C21H29ClN2O2/c22-14-19(25)24-21(11-5-1-2-6-12-21)15-23-20(26)18-10-9-16-7-3-4-8-17(16)13-18/h9-10,13H,1-8,11-12,14-15H2,(H,23,26)(H,24,25)
InChIKeyGDRBJVZNPCMYOH-UHFFFAOYSA-N
MW376.93 g/mol
LogP3.74
Rot. Bonds5

About N-[[1-[(2-chloroacetyl)amino]cycloheptyl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide

N-[[1-[(2-chloroacetyl)amino]cycloheptyl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (PubChem CID 154874717) has the molecular formula C21H29ClN2O2 and a molecular weight of 376.93 g/mol. Its IUPAC name is N-[[1-[(2-chloroacetyl)amino]cycloheptyl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[(2-chloroacetyl)amino]cycloheptyl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
PubChem CID154874717
Molecular FormulaC21H29ClN2O2
Molecular Weight376.93 g/mol
Exact Mass376.19
IUPAC NameN-[[1-[(2-chloroacetyl)amino]cycloheptyl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESO=C(CCl)NC1(CNC(=O)c2ccc3c(c2)CCCC3)CCCCCC1
InChIInChI=1S/C21H29ClN2O2/c22-14-19(25)24-21(11-5-1-2-6-12-21)15-23-20(26)18-10-9-16-7-3-4-8-17(16)13-18/h9-10,13H,1-8,11-12,14-15H2,(H,23,26)(H,24,25)
InChIKeyGDRBJVZNPCMYOH-UHFFFAOYSA-N
XLogP3.74
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.93
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 114758092
N-[1-(hydroxymethyl)cyclopentyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 62518437
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 80716453
N-(2-methylsulfonylethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 60545524
N-(2-aminoethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide;hydrochloride
CID 119382194
N-[1-(chloromethyl)-3-methylcyclohexyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 114303991
N-[2-oxo-2-(propan-2-ylamino)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 9300971
N-[4-(hydroxymethyl)oxan-4-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 103954059
3-(2,3-dihydro-1H-indene-5-carbonylamino)propanoic acid
CID 18071901
N-(3-hydroxy-2-methylpropyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 65037202
N-[(4-piperidin-1-ylphenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100704007
N-(2-amino-2-oxoethyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 9295424

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chloroacetyl)amino]cycloheptyl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of N-[[1-[(2-chloroacetyl)amino]cycloheptyl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (CID 154874717) is N-[[1-[(2-chloroacetyl)amino]cycloheptyl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for N-[[1-[(2-chloroacetyl)amino]cycloheptyl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for N-[[1-[(2-chloroacetyl)amino]cycloheptyl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide is O=C(CCl)NC1(CNC(=O)c2ccc3c(c2)CCCC3)CCCCCC1.
What is the InChIKey of N-[[1-[(2-chloroacetyl)amino]cycloheptyl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The InChIKey is GDRBJVZNPCMYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O2/c22-14-19(25)24-21(11-5-1-2-6-12-21)15-23-20(26)18-10-9-16-7-3-4-8-17(16)13-18/h9-10,13H,1-8,11-12,14-15H2,(H,23,26)(H,24,25).
What are the key properties of N-[[1-[(2-chloroacetyl)amino]cycloheptyl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
N-[[1-[(2-chloroacetyl)amino]cycloheptyl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide has a molecular weight of 376.93 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chloroacetyl)amino]cycloheptyl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 154874717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).