methyl 4-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C21H41IN6O2 — CID 111992948

IUPACmethyl 4-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(/NCC1(N2CCCCC2)CCN(C)CC1)NC1CCN(C(=O)OC)CC1.I
InChIInChI=1S/C21H40N6O2.HI/c1-22-19(24-18-7-13-26(14-8-18)20(28)29-3)23-17-21(9-15-25(2)16-10-21)27-11-5-4-6-12-27;/h18H,4-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyJIXSTHRRHHJCEC-UHFFFAOYSA-N
MW536.50 g/mol
LogP1.95
Rot. Bonds4

About methyl 4-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

methyl 4-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111992948) has the molecular formula C21H41IN6O2 and a molecular weight of 536.50 g/mol. Its IUPAC name is methyl 4-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 4-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111992948
Molecular FormulaC21H41IN6O2
Molecular Weight536.50 g/mol
Exact Mass536.23
IUPAC Namemethyl 4-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESC/N=C(/NCC1(N2CCCCC2)CCN(C)CC1)NC1CCN(C(=O)OC)CC1.I
InChIInChI=1S/C21H40N6O2.HI/c1-22-19(24-18-7-13-26(14-8-18)20(28)29-3)23-17-21(9-15-25(2)16-10-21)27-11-5-4-6-12-27;/h18H,4-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyJIXSTHRRHHJCEC-UHFFFAOYSA-N
XLogP1.95
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.50
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111497699
1-cyclopentyl-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111495844
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111497648
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(oxan-4-yl)guanidine;hydroiodide
CID 119152536
1-(1-ethylsulfonylpiperidin-4-yl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111990993
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide
CID 111994384
3-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide
CID 111993882
1-(3,5-dimethylcyclohexyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111995837
1-(cyclopropylmethyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111998846
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-4-yl)guanidine
CID 111992813
1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 119156066
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111982456

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of methyl 4-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111992948) is methyl 4-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for methyl 4-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for methyl 4-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is C/N=C(/NCC1(N2CCCCC2)CCN(C)CC1)NC1CCN(C(=O)OC)CC1.I.
What is the InChIKey of methyl 4-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is JIXSTHRRHHJCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N6O2.HI/c1-22-19(24-18-7-13-26(14-8-18)20(28)29-3)23-17-21(9-15-25(2)16-10-21)27-11-5-4-6-12-27;/h18H,4-17H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of methyl 4-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
methyl 4-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 536.50 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111992948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).