N-cyclohexyl-3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide

C21H42IN5O — CID 111370438

IUPACN-cyclohexyl-3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCCCC1C)NCCC(=O)NC1CCCCC1.I
InChIInChI=1S/C21H41N5O.HI/c1-3-22-21(23-14-9-17-26-16-8-7-10-18(26)2)24-15-13-20(27)25-19-11-5-4-6-12-19;/h18-19H,3-17H2,1-2H3,(H,25,27)(H2,22,23,24);1H
InChIKeyXMCLPYZAHABMIA-UHFFFAOYSA-N
MW507.51 g/mol
LogP3.26
Rot. Bonds9

About N-cyclohexyl-3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide

N-cyclohexyl-3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111370438) has the molecular formula C21H42IN5O and a molecular weight of 507.51 g/mol. Its IUPAC name is N-cyclohexyl-3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclohexyl-3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111370438
Molecular FormulaC21H42IN5O
Molecular Weight507.51 g/mol
Exact Mass507.24
IUPAC NameN-cyclohexyl-3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCCCC1C)NCCC(=O)NC1CCCCC1.I
InChIInChI=1S/C21H41N5O.HI/c1-3-22-21(23-14-9-17-26-16-8-7-10-18(26)2)24-15-13-20(27)25-19-11-5-4-6-12-19;/h18-19H,3-17H2,1-2H3,(H,25,27)(H2,22,23,24);1H
InChIKeyXMCLPYZAHABMIA-UHFFFAOYSA-N
XLogP3.26
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-cyclopropyl-4-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]butanamide
CID 111370291
3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopentylpropanamide
CID 111324750
3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111370968
1-(2-cyclopropylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111604744
3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111371255
N-cyclopentyl-3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanamide
CID 111129988
1-ethyl-3-(2-methoxyethyl)-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110941905
1-ethyl-3-[4-(2-methylpiperidin-1-yl)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111347645
N-cyclohexyl-3-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111188772
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
1-[4-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111370318

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-cyclohexyl-3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111370438) is N-cyclohexyl-3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-cyclohexyl-3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-cyclohexyl-3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\CCCN1CCCCC1C)NCCC(=O)NC1CCCCC1.I.
What is the InChIKey of N-cyclohexyl-3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is XMCLPYZAHABMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O.HI/c1-3-22-21(23-14-9-17-26-16-8-7-10-18(26)2)24-15-13-20(27)25-19-11-5-4-6-12-19;/h18-19H,3-17H2,1-2H3,(H,25,27)(H2,22,23,24);1H.
What are the key properties of N-cyclohexyl-3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide?
N-cyclohexyl-3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 507.51 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111370438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).