1-[4-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide

C22H45IN6O — CID 111370318

IUPAC1-[4-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCCCC1C)NCCCCN1CCC(C(N)=O)CC1.I
InChIInChI=1S/C22H44N6O.HI/c1-3-24-22(26-13-8-16-28-15-6-4-9-19(28)2)25-12-5-7-14-27-17-10-20(11-18-27)21(23)29;/h19-20H,3-18H2,1-2H3,(H2,23,29)(H2,24,25,26);1H
InChIKeyMDOBAUCLNLZSJA-UHFFFAOYSA-N
MW536.55 g/mol
LogP2.40
Rot. Bonds11

About 1-[4-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide

1-[4-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide (PubChem CID 111370318) has the molecular formula C22H45IN6O and a molecular weight of 536.55 g/mol. Its IUPAC name is 1-[4-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[4-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
PubChem CID111370318
Molecular FormulaC22H45IN6O
Molecular Weight536.55 g/mol
Exact Mass536.27
IUPAC Name1-[4-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCCCC1C)NCCCCN1CCC(C(N)=O)CC1.I
InChIInChI=1S/C22H44N6O.HI/c1-3-24-22(26-13-8-16-28-15-6-4-9-19(28)2)25-12-5-7-14-27-17-10-20(11-18-27)21(23)29;/h19-20H,3-18H2,1-2H3,(H2,23,29)(H2,24,25,26);1H
InChIKeyMDOBAUCLNLZSJA-UHFFFAOYSA-N
XLogP2.40
TPSA85.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.55
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze 1-[4-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111370658
1-ethyl-3-(5-methoxypentyl)-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111371594
1-ethyl-3-[4-(2-methylpiperidin-1-yl)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111347645
1-[4-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 110974061
1-(2-cyclopropylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111604744
1-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187646
3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111370968
1-[4-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111905642
1-[3-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111371597
1-ethyl-3-(2-methoxyethyl)-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110941905
1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778815
1-ethyl-3-(2-methoxyethyl)-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110940001

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The IUPAC name of 1-[4-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide (CID 111370318) is 1-[4-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide.
What is the SMILES notation for 1-[4-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The canonical SMILES for 1-[4-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide is CCN/C(=N\CCCN1CCCCC1C)NCCCCN1CCC(C(N)=O)CC1.I.
What is the InChIKey of 1-[4-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The InChIKey is MDOBAUCLNLZSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N6O.HI/c1-3-24-22(26-13-8-16-28-15-6-4-9-19(28)2)25-12-5-7-14-27-17-10-20(11-18-27)21(23)29;/h19-20H,3-18H2,1-2H3,(H2,23,29)(H2,24,25,26);1H.
What are the key properties of 1-[4-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
1-[4-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide has a molecular weight of 536.55 g/mol, XLogP of 2.40, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide is sourced from PubChem (CID 111370318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).