N-(3,4-dichlorophenyl)-4-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]piperazine-1-carboxamide

C20H30Cl2N4O — CID 11647276

IUPACN-(3,4-dichlorophenyl)-4-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]piperazine-1-carboxamide
SMILESCC(C)N1CCC[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIInChI=1S/C20H30Cl2N4O/c1-15(2)26-7-3-4-16(14-26)13-24-8-10-25(11-9-24)20(27)23-17-5-6-18(21)19(22)12-17/h5-6,12,15-16H,3-4,7-11,13-14H2,1-2H3,(H,23,27)/t16-/m0/s1
InChIKeyMRWPMHPRTUDIMC-INIZCTEOSA-N
MW413.39 g/mol
LogP4.26
Rot. Bonds4

About N-(3,4-dichlorophenyl)-4-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]piperazine-1-carboxamide

N-(3,4-dichlorophenyl)-4-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]piperazine-1-carboxamide (PubChem CID 11647276) has the molecular formula C20H30Cl2N4O and a molecular weight of 413.39 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]piperazine-1-carboxamide
PubChem CID11647276
Molecular FormulaC20H30Cl2N4O
Molecular Weight413.39 g/mol
Exact Mass412.18
IUPAC NameN-(3,4-dichlorophenyl)-4-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]piperazine-1-carboxamide
SMILESCC(C)N1CCC[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIInChI=1S/C20H30Cl2N4O/c1-15(2)26-7-3-4-16(14-26)13-24-8-10-25(11-9-24)20(27)23-17-5-6-18(21)19(22)12-17/h5-6,12,15-16H,3-4,7-11,13-14H2,1-2H3,(H,23,27)/t16-/m0/s1
InChIKeyMRWPMHPRTUDIMC-INIZCTEOSA-N
XLogP4.26
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 54.26
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-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-4-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]piperazine-1-carboxamide (CID 11647276) is N-(3,4-dichlorophenyl)-4-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]piperazine-1-carboxamide is CC(C)N1CCC[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]piperazine-1-carboxamide?
The InChIKey is MRWPMHPRTUDIMC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H30Cl2N4O/c1-15(2)26-7-3-4-16(14-26)13-24-8-10-25(11-9-24)20(27)23-17-5-6-18(21)19(22)12-17/h5-6,12,15-16H,3-4,7-11,13-14H2,1-2H3,(H,23,27)/t16-/m0/s1.
What are the key properties of N-(3,4-dichlorophenyl)-4-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]piperazine-1-carboxamide?
N-(3,4-dichlorophenyl)-4-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]piperazine-1-carboxamide has a molecular weight of 413.39 g/mol, XLogP of 4.26, 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-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 11647276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).