[[2-[[4-[(3-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylanilino]-hydroxymethyl]azanium

C21H29ClN3O+ — CID 142001235

IUPAC[[2-[[4-[(3-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylanilino]-hydroxymethyl]azanium
SMILESCc1cccc(NC([NH3+])O)c1CN1CCC(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H28ClN3O/c1-15-4-2-7-20(24-21(23)26)19(15)14-25-10-8-16(9-11-25)12-17-5-3-6-18(22)13-17/h2-7,13,16,21,24,26H,8-12,14,23H2,1H3/p+1
InChIKeyDILUCPIFQONSES-UHFFFAOYSA-O
MW374.94 g/mol
LogP3.03
Rot. Bonds6

About [[2-[[4-[(3-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylanilino]-hydroxymethyl]azanium

[[2-[[4-[(3-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylanilino]-hydroxymethyl]azanium (PubChem CID 142001235) has the molecular formula C21H29ClN3O+ and a molecular weight of 374.94 g/mol. Its IUPAC name is [[2-[[4-[(3-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylanilino]-hydroxymethyl]azanium.

Molecular Properties

Compound Name[[2-[[4-[(3-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylanilino]-hydroxymethyl]azanium
PubChem CID142001235
Molecular FormulaC21H29ClN3O+
Molecular Weight374.94 g/mol
Exact Mass374.20
IUPAC Name[[2-[[4-[(3-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylanilino]-hydroxymethyl]azanium
SMILESCc1cccc(NC([NH3+])O)c1CN1CCC(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H28ClN3O/c1-15-4-2-7-20(24-21(23)26)19(15)14-25-10-8-16(9-11-25)12-17-5-3-6-18(22)13-17/h2-7,13,16,21,24,26H,8-12,14,23H2,1H3/p+1
InChIKeyDILUCPIFQONSES-UHFFFAOYSA-O
XLogP3.03
TPSA63.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.94
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-[[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]urea
CID 142000870
4-benzyl-1-[(3-chlorophenyl)methyl]piperidine
CID 785748
[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methanol
CID 47035134
4-(chloromethyl)-1-[(3-chlorophenyl)methyl]piperidine
CID 63387553
[2-[[3-[(3,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]carbamoylazanium
CID 142000841
1-[2-[[3-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]-3-methylurea
CID 20714103
1-[(3-chlorophenyl)methyl]piperidin-4-amine
CID 12641838
3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoic acid
CID 83983457
3-[(3-chlorophenyl)methyl]-1-methylazetidine
CID 155020955
N-[(3-chlorophenyl)methyl]-1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanamine
CID 155566844
4-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]piperidine
CID 106838072
1-[(3-chlorophenyl)methyl]-N-(2,3-dichlorophenyl)piperidine-4-carboxamide
CID 45012297

Frequently Asked Questions

What is the IUPAC name of [[2-[[4-[(3-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylanilino]-hydroxymethyl]azanium?
The IUPAC name of [[2-[[4-[(3-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylanilino]-hydroxymethyl]azanium (CID 142001235) is [[2-[[4-[(3-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylanilino]-hydroxymethyl]azanium.
What is the SMILES notation for [[2-[[4-[(3-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylanilino]-hydroxymethyl]azanium?
The canonical SMILES for [[2-[[4-[(3-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylanilino]-hydroxymethyl]azanium is Cc1cccc(NC([NH3+])O)c1CN1CCC(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of [[2-[[4-[(3-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylanilino]-hydroxymethyl]azanium?
The InChIKey is DILUCPIFQONSES-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28ClN3O/c1-15-4-2-7-20(24-21(23)26)19(15)14-25-10-8-16(9-11-25)12-17-5-3-6-18(22)13-17/h2-7,13,16,21,24,26H,8-12,14,23H2,1H3/p+1.
What are the key properties of [[2-[[4-[(3-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylanilino]-hydroxymethyl]azanium?
[[2-[[4-[(3-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylanilino]-hydroxymethyl]azanium has a molecular weight of 374.94 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[4-[(3-chlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylanilino]-hydroxymethyl]azanium is sourced from PubChem (CID 142001235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).