(1S,2S,3R)-2-chloro-N,N-diethyl-3-heptyl-1-methylcyclopropane-1-carboxamide

C16H30ClNO — CID 102481944

IUPAC(1S,2S,3R)-2-chloro-N,N-diethyl-3-heptyl-1-methylcyclopropane-1-carboxamide
SMILESCCCCCCC[C@H]1[C@H](Cl)[C@]1(C)C(=O)N(CC)CC
InChIInChI=1S/C16H30ClNO/c1-5-8-9-10-11-12-13-14(17)16(13,4)15(19)18(6-2)7-3/h13-14H,5-12H2,1-4H3/t13-,14-,16+/m0/s1
InChIKeyHSWYKIIPTXRPTN-OFQRWUPVSA-N
MW287.87 g/mol
LogP4.46
Rot. Bonds9

About (1S,2S,3R)-2-chloro-N,N-diethyl-3-heptyl-1-methylcyclopropane-1-carboxamide

(1S,2S,3R)-2-chloro-N,N-diethyl-3-heptyl-1-methylcyclopropane-1-carboxamide (PubChem CID 102481944) has the molecular formula C16H30ClNO and a molecular weight of 287.87 g/mol. Its IUPAC name is (1S,2S,3R)-2-chloro-N,N-diethyl-3-heptyl-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R)-2-chloro-N,N-diethyl-3-heptyl-1-methylcyclopropane-1-carboxamide
PubChem CID102481944
Molecular FormulaC16H30ClNO
Molecular Weight287.87 g/mol
Exact Mass287.20
IUPAC Name(1S,2S,3R)-2-chloro-N,N-diethyl-3-heptyl-1-methylcyclopropane-1-carboxamide
SMILESCCCCCCC[C@H]1[C@H](Cl)[C@]1(C)C(=O)N(CC)CC
InChIInChI=1S/C16H30ClNO/c1-5-8-9-10-11-12-13-14(17)16(13,4)15(19)18(6-2)7-3/h13-14H,5-12H2,1-4H3/t13-,14-,16+/m0/s1
InChIKeyHSWYKIIPTXRPTN-OFQRWUPVSA-N
XLogP4.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.87
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-2-chloro-N,N-diethyl-3-heptyl-1-methylcyclopropane-1-carboxamide?
The IUPAC name of (1S,2S,3R)-2-chloro-N,N-diethyl-3-heptyl-1-methylcyclopropane-1-carboxamide (CID 102481944) is (1S,2S,3R)-2-chloro-N,N-diethyl-3-heptyl-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S,2S,3R)-2-chloro-N,N-diethyl-3-heptyl-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for (1S,2S,3R)-2-chloro-N,N-diethyl-3-heptyl-1-methylcyclopropane-1-carboxamide is CCCCCCC[C@H]1[C@H](Cl)[C@]1(C)C(=O)N(CC)CC.
What is the InChIKey of (1S,2S,3R)-2-chloro-N,N-diethyl-3-heptyl-1-methylcyclopropane-1-carboxamide?
The InChIKey is HSWYKIIPTXRPTN-OFQRWUPVSA-N. The full InChI is InChI=1S/C16H30ClNO/c1-5-8-9-10-11-12-13-14(17)16(13,4)15(19)18(6-2)7-3/h13-14H,5-12H2,1-4H3/t13-,14-,16+/m0/s1.
What are the key properties of (1S,2S,3R)-2-chloro-N,N-diethyl-3-heptyl-1-methylcyclopropane-1-carboxamide?
(1S,2S,3R)-2-chloro-N,N-diethyl-3-heptyl-1-methylcyclopropane-1-carboxamide has a molecular weight of 287.87 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-2-chloro-N,N-diethyl-3-heptyl-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 102481944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).