N-(3,4-dichlorophenyl)-4-[[(3R)-1-ethylpiperidin-3-yl]methyl]piperazine-1-carboxamide

C19H28Cl2N4O — CID 11553070

IUPACN-(3,4-dichlorophenyl)-4-[[(3R)-1-ethylpiperidin-3-yl]methyl]piperazine-1-carboxamide
SMILESCCN1CCC[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIInChI=1S/C19H28Cl2N4O/c1-2-23-7-3-4-15(13-23)14-24-8-10-25(11-9-24)19(26)22-16-5-6-17(20)18(21)12-16/h5-6,12,15H,2-4,7-11,13-14H2,1H3,(H,22,26)/t15-/m1/s1
InChIKeyMLZKBOIYCFMLEI-OAHLLOKOSA-N
MW399.37 g/mol
LogP3.87
Rot. Bonds4

About N-(3,4-dichlorophenyl)-4-[[(3R)-1-ethylpiperidin-3-yl]methyl]piperazine-1-carboxamide

N-(3,4-dichlorophenyl)-4-[[(3R)-1-ethylpiperidin-3-yl]methyl]piperazine-1-carboxamide (PubChem CID 11553070) has the molecular formula C19H28Cl2N4O and a molecular weight of 399.37 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-[[(3R)-1-ethylpiperidin-3-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-[[(3R)-1-ethylpiperidin-3-yl]methyl]piperazine-1-carboxamide
PubChem CID11553070
Molecular FormulaC19H28Cl2N4O
Molecular Weight399.37 g/mol
Exact Mass398.16
IUPAC NameN-(3,4-dichlorophenyl)-4-[[(3R)-1-ethylpiperidin-3-yl]methyl]piperazine-1-carboxamide
SMILESCCN1CCC[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIInChI=1S/C19H28Cl2N4O/c1-2-23-7-3-4-15(13-23)14-24-8-10-25(11-9-24)19(26)22-16-5-6-17(20)18(21)12-16/h5-6,12,15H,2-4,7-11,13-14H2,1H3,(H,22,26)/t15-/m1/s1
InChIKeyMLZKBOIYCFMLEI-OAHLLOKOSA-N
XLogP3.87
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-4-[[(3R)-1-ethylpiperidin-3-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-4-[[(3R)-1-ethylpiperidin-3-yl]methyl]piperazine-1-carboxamide (CID 11553070) is N-(3,4-dichlorophenyl)-4-[[(3R)-1-ethylpiperidin-3-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-[[(3R)-1-ethylpiperidin-3-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-[[(3R)-1-ethylpiperidin-3-yl]methyl]piperazine-1-carboxamide is CCN1CCC[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-[[(3R)-1-ethylpiperidin-3-yl]methyl]piperazine-1-carboxamide?
The InChIKey is MLZKBOIYCFMLEI-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H28Cl2N4O/c1-2-23-7-3-4-15(13-23)14-24-8-10-25(11-9-24)19(26)22-16-5-6-17(20)18(21)12-16/h5-6,12,15H,2-4,7-11,13-14H2,1H3,(H,22,26)/t15-/m1/s1.
What are the key properties of N-(3,4-dichlorophenyl)-4-[[(3R)-1-ethylpiperidin-3-yl]methyl]piperazine-1-carboxamide?
N-(3,4-dichlorophenyl)-4-[[(3R)-1-ethylpiperidin-3-yl]methyl]piperazine-1-carboxamide has a molecular weight of 399.37 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-4-[[(3R)-1-ethylpiperidin-3-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 11553070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).