cis-(1S,2S)-N,N-diethyl-2-[(3R)-hexan-3-yl]-1-phenylcyclopropane-1-carboxamide

C20H31NO — CID 125471059

IUPACcis-(1S,2S)-N,N-diethyl-2-[(3R)-hexan-3-yl]-1-phenylcyclopropane-1-carboxamide
SMILESCCC[C@@H](CC)[C@@H]1C[C@@]1(C(=O)N(CC)CC)c1ccccc1
InChIInChI=1S/C20H31NO/c1-5-12-16(6-2)18-15-20(18,17-13-10-9-11-14-17)19(22)21(7-3)8-4/h9-11,13-14,16,18H,5-8,12,15H2,1-4H3/t16-,18+,20-/m1/s1
InChIKeyHSAMLOISWPJNKH-IMFGXOCKSA-N
MW301.47 g/mol
LogP4.64
Rot. Bonds8

About cis-(1S,2S)-N,N-diethyl-2-[(3R)-hexan-3-yl]-1-phenylcyclopropane-1-carboxamide

cis-(1S,2S)-N,N-diethyl-2-[(3R)-hexan-3-yl]-1-phenylcyclopropane-1-carboxamide (PubChem CID 125471059) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is cis-(1S,2S)-N,N-diethyl-2-[(3R)-hexan-3-yl]-1-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N,N-diethyl-2-[(3R)-hexan-3-yl]-1-phenylcyclopropane-1-carboxamide
PubChem CID125471059
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Namecis-(1S,2S)-N,N-diethyl-2-[(3R)-hexan-3-yl]-1-phenylcyclopropane-1-carboxamide
SMILESCCC[C@@H](CC)[C@@H]1C[C@@]1(C(=O)N(CC)CC)c1ccccc1
InChIInChI=1S/C20H31NO/c1-5-12-16(6-2)18-15-20(18,17-13-10-9-11-14-17)19(22)21(7-3)8-4/h9-11,13-14,16,18H,5-8,12,15H2,1-4H3/t16-,18+,20-/m1/s1
InChIKeyHSAMLOISWPJNKH-IMFGXOCKSA-N
XLogP4.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N,N-diethyl-2-[(3R)-hexan-3-yl]-1-phenylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N,N-diethyl-2-[(3R)-hexan-3-yl]-1-phenylcyclopropane-1-carboxamide (CID 125471059) is cis-(1S,2S)-N,N-diethyl-2-[(3R)-hexan-3-yl]-1-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N,N-diethyl-2-[(3R)-hexan-3-yl]-1-phenylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N,N-diethyl-2-[(3R)-hexan-3-yl]-1-phenylcyclopropane-1-carboxamide is CCC[C@@H](CC)[C@@H]1C[C@@]1(C(=O)N(CC)CC)c1ccccc1.
What is the InChIKey of cis-(1S,2S)-N,N-diethyl-2-[(3R)-hexan-3-yl]-1-phenylcyclopropane-1-carboxamide?
The InChIKey is HSAMLOISWPJNKH-IMFGXOCKSA-N. The full InChI is InChI=1S/C20H31NO/c1-5-12-16(6-2)18-15-20(18,17-13-10-9-11-14-17)19(22)21(7-3)8-4/h9-11,13-14,16,18H,5-8,12,15H2,1-4H3/t16-,18+,20-/m1/s1.
What are the key properties of cis-(1S,2S)-N,N-diethyl-2-[(3R)-hexan-3-yl]-1-phenylcyclopropane-1-carboxamide?
cis-(1S,2S)-N,N-diethyl-2-[(3R)-hexan-3-yl]-1-phenylcyclopropane-1-carboxamide has a molecular weight of 301.47 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N,N-diethyl-2-[(3R)-hexan-3-yl]-1-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 125471059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).