3-[(2-tert-butyl-4-chloroanilino)methyl]cyclopentane-1-carboxamide

C17H25ClN2O — CID 57447304

IUPAC3-[(2-tert-butyl-4-chloroanilino)methyl]cyclopentane-1-carboxamide
SMILESCC(C)(C)c1cc(Cl)ccc1NCC1CCC(C(N)=O)C1
InChIInChI=1S/C17H25ClN2O/c1-17(2,3)14-9-13(18)6-7-15(14)20-10-11-4-5-12(8-11)16(19)21/h6-7,9,11-12,20H,4-5,8,10H2,1-3H3,(H2,19,21)
InChIKeyHDUVFHYCOAXIEL-UHFFFAOYSA-N
MW308.85 g/mol
LogP3.95
Rot. Bonds4

About 3-[(2-tert-butyl-4-chloroanilino)methyl]cyclopentane-1-carboxamide

3-[(2-tert-butyl-4-chloroanilino)methyl]cyclopentane-1-carboxamide (PubChem CID 57447304) has the molecular formula C17H25ClN2O and a molecular weight of 308.85 g/mol. Its IUPAC name is 3-[(2-tert-butyl-4-chloroanilino)methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name3-[(2-tert-butyl-4-chloroanilino)methyl]cyclopentane-1-carboxamide
PubChem CID57447304
Molecular FormulaC17H25ClN2O
Molecular Weight308.85 g/mol
Exact Mass308.17
IUPAC Name3-[(2-tert-butyl-4-chloroanilino)methyl]cyclopentane-1-carboxamide
SMILESCC(C)(C)c1cc(Cl)ccc1NCC1CCC(C(N)=O)C1
InChIInChI=1S/C17H25ClN2O/c1-17(2,3)14-9-13(18)6-7-15(14)20-10-11-4-5-12(8-11)16(19)21/h6-7,9,11-12,20H,4-5,8,10H2,1-3H3,(H2,19,21)
InChIKeyHDUVFHYCOAXIEL-UHFFFAOYSA-N
XLogP3.95
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-4-chloroanilino)methyl]cyclopentane-1-carboxamide?
The IUPAC name of 3-[(2-tert-butyl-4-chloroanilino)methyl]cyclopentane-1-carboxamide (CID 57447304) is 3-[(2-tert-butyl-4-chloroanilino)methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for 3-[(2-tert-butyl-4-chloroanilino)methyl]cyclopentane-1-carboxamide?
The canonical SMILES for 3-[(2-tert-butyl-4-chloroanilino)methyl]cyclopentane-1-carboxamide is CC(C)(C)c1cc(Cl)ccc1NCC1CCC(C(N)=O)C1.
What is the InChIKey of 3-[(2-tert-butyl-4-chloroanilino)methyl]cyclopentane-1-carboxamide?
The InChIKey is HDUVFHYCOAXIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O/c1-17(2,3)14-9-13(18)6-7-15(14)20-10-11-4-5-12(8-11)16(19)21/h6-7,9,11-12,20H,4-5,8,10H2,1-3H3,(H2,19,21).
What are the key properties of 3-[(2-tert-butyl-4-chloroanilino)methyl]cyclopentane-1-carboxamide?
3-[(2-tert-butyl-4-chloroanilino)methyl]cyclopentane-1-carboxamide has a molecular weight of 308.85 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-4-chloroanilino)methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 57447304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).