N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylcyclopentane-1-carboxamide

C17H21ClN2O — CID 107181426

IUPACN-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylcyclopentane-1-carboxamide
SMILESCC1(C)CCCC1C(=O)Nc1ccc(Cl)c(C#CCN)c1
InChIInChI=1S/C17H21ClN2O/c1-17(2)9-3-6-14(17)16(21)20-13-7-8-15(18)12(11-13)5-4-10-19/h7-8,11,14H,3,6,9-10,19H2,1-2H3,(H,20,21)
InChIKeyQMYKTILWSYFVHN-UHFFFAOYSA-N
MW304.82 g/mol
LogP3.41
Rot. Bonds2

About N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylcyclopentane-1-carboxamide

N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylcyclopentane-1-carboxamide (PubChem CID 107181426) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylcyclopentane-1-carboxamide
PubChem CID107181426
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC NameN-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylcyclopentane-1-carboxamide
SMILESCC1(C)CCCC1C(=O)Nc1ccc(Cl)c(C#CCN)c1
InChIInChI=1S/C17H21ClN2O/c1-17(2)9-3-6-14(17)16(21)20-13-7-8-15(18)12(11-13)5-4-10-19/h7-8,11,14H,3,6,9-10,19H2,1-2H3,(H,20,21)
InChIKeyQMYKTILWSYFVHN-UHFFFAOYSA-N
XLogP3.41
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 107181414
N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 107181364
1-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclobutylurea
CID 116658808
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 107181388
N-(3-amino-4-ethylphenyl)-2,2-dimethylcyclopentane-1-carboxamide
CID 107174844
N-(3,5-dichloro-4-hydroxyphenyl)-2,2-dimethylcyclopentane-1-carboxamide
CID 104920538
N-(3-amino-4-bromophenyl)-2,2-dimethylcyclopentane-1-carboxamide
CID 107174941
2,2-dimethyl-N-phenylcyclopentane-1-carboxamide
CID 103846294
N-[3-(3-chloropropyl)phenyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 107184297
N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-chloro-4-methylthiophene-2-carboxamide
CID 103404204
N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]heptanamide
CID 114753355
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 107181267

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylcyclopentane-1-carboxamide?
The IUPAC name of N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylcyclopentane-1-carboxamide (CID 107181426) is N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylcyclopentane-1-carboxamide.
What is the SMILES notation for N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylcyclopentane-1-carboxamide?
The canonical SMILES for N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylcyclopentane-1-carboxamide is CC1(C)CCCC1C(=O)Nc1ccc(Cl)c(C#CCN)c1.
What is the InChIKey of N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylcyclopentane-1-carboxamide?
The InChIKey is QMYKTILWSYFVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-17(2)9-3-6-14(17)16(21)20-13-7-8-15(18)12(11-13)5-4-10-19/h7-8,11,14H,3,6,9-10,19H2,1-2H3,(H,20,21).
What are the key properties of N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylcyclopentane-1-carboxamide?
N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylcyclopentane-1-carboxamide has a molecular weight of 304.82 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 107181426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).