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

C22H30Cl2N6O — CID 11648376

IUPACN-(3,4-dichlorophenyl)-4-[[(3S)-1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide
SMILESCn1ccnc1CN1CCC[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIInChI=1S/C22H30Cl2N6O/c1-27-8-6-25-21(27)16-29-7-2-3-17(15-29)14-28-9-11-30(12-10-28)22(31)26-18-4-5-19(23)20(24)13-18/h4-6,8,13,17H,2-3,7,9-12,14-16H2,1H3,(H,26,31)/t17-/m0/s1
InChIKeyLONCYPUVDQHOHM-KRWDZBQOSA-N
MW465.43 g/mol
LogP3.79
Rot. Bonds5

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

N-(3,4-dichlorophenyl)-4-[[(3S)-1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide (PubChem CID 11648376) has the molecular formula C22H30Cl2N6O and a molecular weight of 465.43 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-[[(3S)-1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-[[(3S)-1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide
PubChem CID11648376
Molecular FormulaC22H30Cl2N6O
Molecular Weight465.43 g/mol
Exact Mass464.19
IUPAC NameN-(3,4-dichlorophenyl)-4-[[(3S)-1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide
SMILESCn1ccnc1CN1CCC[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIInChI=1S/C22H30Cl2N6O/c1-27-8-6-25-21(27)16-29-7-2-3-17(15-29)14-28-9-11-30(12-10-28)22(31)26-18-4-5-19(23)20(24)13-18/h4-6,8,13,17H,2-3,7,9-12,14-16H2,1H3,(H,26,31)/t17-/m0/s1
InChIKeyLONCYPUVDQHOHM-KRWDZBQOSA-N
XLogP3.79
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dichlorophenyl)-4-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboxamide
CID 11698340
N-(3,4-dichlorophenyl)-4-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]piperazine-1-carboxamide
CID 11598084
N-(3,4-dichlorophenyl)-4-[[(3R)-1-[[(3E)-3-ethylidene-6-methyl-2H-pyridin-5-yl]methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide
CID 143249756
4-[[(3R)-3-[[4-[(4-chloro-3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]benzoic acid
CID 143249689
(3R)-N-(3,4-dichlorophenyl)-4-[(1-ethylpiperidin-3-yl)methyl]-3-methylpiperazine-1-carboxamide
CID 11531706
N-(3,4-dichlorophenyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine-1-carboxamide
CID 90561850
4-[(1-methylimidazol-2-yl)methyl]-N-(1-methylindazol-6-yl)piperazine-1-carboxamide
CID 72841424
[4-[(3R)-3-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexyl] acetate
CID 67220636
N-(3,4-dichlorophenyl)-4-[[(3S)-1-[1-(thian-4-yl)piperidin-4-yl]piperidin-3-yl]methyl]piperazine-1-carboxamide
CID 67220007
N-(3,4-dichlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carboxamide
CID 51969635
N-(3,4-dichlorophenyl)-4-ethylpiperazine-1-carboxamide
CID 1249136
N-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide
CID 63310216

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-4-[[(3S)-1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-4-[[(3S)-1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide (CID 11648376) is N-(3,4-dichlorophenyl)-4-[[(3S)-1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-[[(3S)-1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-[[(3S)-1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide is Cn1ccnc1CN1CCC[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-[[(3S)-1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide?
The InChIKey is LONCYPUVDQHOHM-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30Cl2N6O/c1-27-8-6-25-21(27)16-29-7-2-3-17(15-29)14-28-9-11-30(12-10-28)22(31)26-18-4-5-19(23)20(24)13-18/h4-6,8,13,17H,2-3,7,9-12,14-16H2,1H3,(H,26,31)/t17-/m0/s1.
What are the key properties of N-(3,4-dichlorophenyl)-4-[[(3S)-1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide?
N-(3,4-dichlorophenyl)-4-[[(3S)-1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide has a molecular weight of 465.43 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-4-[[(3S)-1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 11648376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).