1-[4-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide

C22H44IN5O3 — CID 111643513

IUPAC1-[4-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCOCC1)NCCCCN1CCC(C(N)=O)CC1.I
InChIInChI=1S/C22H43N5O3.HI/c1-2-24-22(26-11-5-15-30-18-19-8-16-29-17-9-19)25-10-3-4-12-27-13-6-20(7-14-27)21(23)28;/h19-20H,2-18H2,1H3,(H2,23,28)(H2,24,25,26);1H
InChIKeyLRCXLLYTWPTWCR-UHFFFAOYSA-N
MW553.53 g/mol
LogP1.97
Rot. Bonds13

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

1-[4-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide (PubChem CID 111643513) has the molecular formula C22H44IN5O3 and a molecular weight of 553.53 g/mol. Its IUPAC name is 1-[4-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[4-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
PubChem CID111643513
Molecular FormulaC22H44IN5O3
Molecular Weight553.53 g/mol
Exact Mass553.25
IUPAC Name1-[4-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCOCC1)NCCCCN1CCC(C(N)=O)CC1.I
InChIInChI=1S/C22H43N5O3.HI/c1-2-24-22(26-11-5-15-30-18-19-8-16-29-17-9-19)25-10-3-4-12-27-13-6-20(7-14-27)21(23)28;/h19-20H,2-18H2,1H3,(H2,23,28)(H2,24,25,26);1H
InChIKeyLRCXLLYTWPTWCR-UHFFFAOYSA-N
XLogP1.97
TPSA101.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.53
LogP ≤ 51.97
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-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 110974061
1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643949
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111393165
N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111643509
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643464
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642986
1-[4-[[ethylamino-(2-methoxyethylamino)methylidene]amino]butyl]piperidine-4-carboxamide
CID 110940018
1-ethyl-3-(5-methoxypentyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642674
1-ethyl-3-(2-methoxyethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643487
ethyl 4-[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]butanoate
CID 111644660
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644681
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111647744

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The IUPAC name of 1-[4-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide (CID 111643513) is 1-[4-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide.
What is the SMILES notation for 1-[4-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The canonical SMILES for 1-[4-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide is CCN/C(=N\CCCOCC1CCOCC1)NCCCCN1CCC(C(N)=O)CC1.I.
What is the InChIKey of 1-[4-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The InChIKey is LRCXLLYTWPTWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N5O3.HI/c1-2-24-22(26-11-5-15-30-18-19-8-16-29-17-9-19)25-10-3-4-12-27-13-6-20(7-14-27)21(23)28;/h19-20H,2-18H2,1H3,(H2,23,28)(H2,24,25,26);1H.
What are the key properties of 1-[4-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
1-[4-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide has a molecular weight of 553.53 g/mol, XLogP of 1.97, 13 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-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide is sourced from PubChem (CID 111643513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).