1-[4-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide

C19H36IN7O — CID 111905642

IUPAC1-[4-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCn1cccn1)NCCCCN1CCC(C(N)=O)CC1.I
InChIInChI=1S/C19H35N7O.HI/c1-2-21-19(23-10-5-13-26-14-6-11-24-26)22-9-3-4-12-25-15-7-17(8-16-25)18(20)27;/h6,11,14,17H,2-5,7-10,12-13,15-16H2,1H3,(H2,20,27)(H2,21,22,23);1H
InChIKeyOTVZIWUQAKHHGC-UHFFFAOYSA-N
MW505.45 g/mol
LogP1.42
Rot. Bonds11

About 1-[4-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide

1-[4-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide (PubChem CID 111905642) has the molecular formula C19H36IN7O and a molecular weight of 505.45 g/mol. Its IUPAC name is 1-[4-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[4-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
PubChem CID111905642
Molecular FormulaC19H36IN7O
Molecular Weight505.45 g/mol
Exact Mass505.20
IUPAC Name1-[4-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCn1cccn1)NCCCCN1CCC(C(N)=O)CC1.I
InChIInChI=1S/C19H35N7O.HI/c1-2-21-19(23-10-5-13-26-14-6-11-24-26)22-9-3-4-12-25-15-7-17(8-16-25)18(20)27;/h6,11,14,17H,2-5,7-10,12-13,15-16H2,1H3,(H2,20,27)(H2,21,22,23);1H
InChIKeyOTVZIWUQAKHHGC-UHFFFAOYSA-N
XLogP1.42
TPSA100.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

1-[4-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]butyl]piperidine-4-carboxamide
CID 111864174
1-ethyl-3-(2-piperidin-1-ylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111415997
1-[4-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 110974061
1-[4-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111370318
1-[4-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111635532
1-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111905958
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906736
N-cyclopropyl-4-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111905202
1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111161055
1-[4-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111257796
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111906311
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905212

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The IUPAC name of 1-[4-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide (CID 111905642) is 1-[4-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide.
What is the SMILES notation for 1-[4-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The canonical SMILES for 1-[4-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide is CCN/C(=N\CCCn1cccn1)NCCCCN1CCC(C(N)=O)CC1.I.
What is the InChIKey of 1-[4-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The InChIKey is OTVZIWUQAKHHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N7O.HI/c1-2-21-19(23-10-5-13-26-14-6-11-24-26)22-9-3-4-12-25-15-7-17(8-16-25)18(20)27;/h6,11,14,17H,2-5,7-10,12-13,15-16H2,1H3,(H2,20,27)(H2,21,22,23);1H.
What are the key properties of 1-[4-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
1-[4-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide has a molecular weight of 505.45 g/mol, XLogP of 1.42, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide is sourced from PubChem (CID 111905642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).