N-(2-chloroethyl)-N-cyclopentyladamantane-2-carboxamide

C18H28ClNO — CID 81100271

IUPACN-(2-chloroethyl)-N-cyclopentyladamantane-2-carboxamide
SMILESO=C(C1C2CC3CC(C2)CC1C3)N(CCCl)C1CCCC1
InChIInChI=1S/C18H28ClNO/c19-5-6-20(16-3-1-2-4-16)18(21)17-14-8-12-7-13(10-14)11-15(17)9-12/h12-17H,1-11H2
InChIKeyDZEBNDAWHWIXKV-UHFFFAOYSA-N
MW309.88 g/mol
LogP4.07
Rot. Bonds4

About N-(2-chloroethyl)-N-cyclopentyladamantane-2-carboxamide

N-(2-chloroethyl)-N-cyclopentyladamantane-2-carboxamide (PubChem CID 81100271) has the molecular formula C18H28ClNO and a molecular weight of 309.88 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-cyclopentyladamantane-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-cyclopentyladamantane-2-carboxamide
PubChem CID81100271
Molecular FormulaC18H28ClNO
Molecular Weight309.88 g/mol
Exact Mass309.19
IUPAC NameN-(2-chloroethyl)-N-cyclopentyladamantane-2-carboxamide
SMILESO=C(C1C2CC3CC(C2)CC1C3)N(CCCl)C1CCCC1
InChIInChI=1S/C18H28ClNO/c19-5-6-20(16-3-1-2-4-16)18(21)17-14-8-12-7-13(10-14)11-15(17)9-12/h12-17H,1-11H2
InChIKeyDZEBNDAWHWIXKV-UHFFFAOYSA-N
XLogP4.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.88
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-cyclopentyladamantane-2-carboxamide?
The IUPAC name of N-(2-chloroethyl)-N-cyclopentyladamantane-2-carboxamide (CID 81100271) is N-(2-chloroethyl)-N-cyclopentyladamantane-2-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-N-cyclopentyladamantane-2-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-N-cyclopentyladamantane-2-carboxamide is O=C(C1C2CC3CC(C2)CC1C3)N(CCCl)C1CCCC1.
What is the InChIKey of N-(2-chloroethyl)-N-cyclopentyladamantane-2-carboxamide?
The InChIKey is DZEBNDAWHWIXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO/c19-5-6-20(16-3-1-2-4-16)18(21)17-14-8-12-7-13(10-14)11-15(17)9-12/h12-17H,1-11H2.
What are the key properties of N-(2-chloroethyl)-N-cyclopentyladamantane-2-carboxamide?
N-(2-chloroethyl)-N-cyclopentyladamantane-2-carboxamide has a molecular weight of 309.88 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-cyclopentyladamantane-2-carboxamide is sourced from PubChem (CID 81100271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).