N-[(2,3-dimethylphenyl)methyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxamide;formic acid

C22H36N4O4 — CID 154906520

IUPACN-[(2,3-dimethylphenyl)methyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxamide;formic acid
SMILESCc1cccc(CNC(=O)N2CCC(N3CCN(CCO)CC3)CC2)c1C.O=CO
InChIInChI=1S/C21H34N4O2.CH2O2/c1-17-4-3-5-19(18(17)2)16-22-21(27)25-8-6-20(7-9-25)24-12-10-23(11-13-24)14-15-26;2-1-3/h3-5,20,26H,6-16H2,1-2H3,(H,22,27);1H,(H,2,3)
InChIKeyKZLGQVLAEOGYEI-UHFFFAOYSA-N
MW420.55 g/mol
LogP1.29
Rot. Bonds5

About N-[(2,3-dimethylphenyl)methyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxamide;formic acid

N-[(2,3-dimethylphenyl)methyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxamide;formic acid (PubChem CID 154906520) has the molecular formula C22H36N4O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is N-[(2,3-dimethylphenyl)methyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxamide;formic acid.

Molecular Properties

Compound NameN-[(2,3-dimethylphenyl)methyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxamide;formic acid
PubChem CID154906520
Molecular FormulaC22H36N4O4
Molecular Weight420.55 g/mol
Exact Mass420.27
IUPAC NameN-[(2,3-dimethylphenyl)methyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxamide;formic acid
SMILESCc1cccc(CNC(=O)N2CCC(N3CCN(CCO)CC3)CC2)c1C.O=CO
InChIInChI=1S/C21H34N4O2.CH2O2/c1-17-4-3-5-19(18(17)2)16-22-21(27)25-8-6-20(7-9-25)24-12-10-23(11-13-24)14-15-26;2-1-3/h3-5,20,26H,6-16H2,1-2H3,(H,22,27);1H,(H,2,3)
InChIKeyKZLGQVLAEOGYEI-UHFFFAOYSA-N
XLogP1.29
TPSA96.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,3-dimethylphenyl)methyl]-4-[(3S)-3-hydroxypiperidin-1-yl]piperidine-1-carboxamide
CID 126424306
N-[2-(2-fluorophenyl)ethyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxamide
CID 119062734
4-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide
CID 122570435
N-[(2-methylphenyl)methyl]-4-propylpiperazine-1-carboxamide
CID 113103138
N-(3-chloro-4-methoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxamide;formic acid
CID 154914764
N-benzyl-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
CID 110874461
4-cyclopentyl-N-[(4-methylphenyl)methyl]-1,4-diazepane-1-carboxamide;formic acid
CID 154914956
formic acid;3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one
CID 154914655
4-cyclopentyl-N-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 38947749
ethyl 4-[4-[(2,3-dimethylphenyl)carbamoyl]piperazin-1-yl]piperidine-1-carboxylate
CID 113110044
2-[(4-chlorophenyl)methylsulfanyl]-1-[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]propan-1-one;formic acid
CID 154912823
N-[(2-methylphenyl)methyl]piperidine-1-carboxamide
CID 108897154

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethylphenyl)methyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxamide;formic acid?
The IUPAC name of N-[(2,3-dimethylphenyl)methyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxamide;formic acid (CID 154906520) is N-[(2,3-dimethylphenyl)methyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxamide;formic acid.
What is the SMILES notation for N-[(2,3-dimethylphenyl)methyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxamide;formic acid?
The canonical SMILES for N-[(2,3-dimethylphenyl)methyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxamide;formic acid is Cc1cccc(CNC(=O)N2CCC(N3CCN(CCO)CC3)CC2)c1C.O=CO.
What is the InChIKey of N-[(2,3-dimethylphenyl)methyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxamide;formic acid?
The InChIKey is KZLGQVLAEOGYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.CH2O2/c1-17-4-3-5-19(18(17)2)16-22-21(27)25-8-6-20(7-9-25)24-12-10-23(11-13-24)14-15-26;2-1-3/h3-5,20,26H,6-16H2,1-2H3,(H,22,27);1H,(H,2,3).
What are the key properties of N-[(2,3-dimethylphenyl)methyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxamide;formic acid?
N-[(2,3-dimethylphenyl)methyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxamide;formic acid has a molecular weight of 420.55 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethylphenyl)methyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxamide;formic acid is sourced from PubChem (CID 154906520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).