N-cyclohexyl-3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide

C16H31IN4O — CID 111869765

IUPACN-cyclohexyl-3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CC1CC1)NCCC(=O)NC1CCCCC1.I
InChIInChI=1S/C16H30N4O.HI/c1-2-17-16(19-12-13-8-9-13)18-11-10-15(21)20-14-6-4-3-5-7-14;/h13-14H,2-12H2,1H3,(H,20,21)(H2,17,18,19);1H
InChIKeyIWTYAHLSOWRYOU-UHFFFAOYSA-N
MW422.36 g/mol
LogP2.41
Rot. Bonds7

About N-cyclohexyl-3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide

N-cyclohexyl-3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111869765) has the molecular formula C16H31IN4O and a molecular weight of 422.36 g/mol. Its IUPAC name is N-cyclohexyl-3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclohexyl-3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111869765
Molecular FormulaC16H31IN4O
Molecular Weight422.36 g/mol
Exact Mass422.15
IUPAC NameN-cyclohexyl-3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CC1CC1)NCCC(=O)NC1CCCCC1.I
InChIInChI=1S/C16H30N4O.HI/c1-2-17-16(19-12-13-8-9-13)18-11-10-15(21)20-14-6-4-3-5-7-14;/h13-14H,2-12H2,1H3,(H,20,21)(H2,17,18,19);1H
InChIKeyIWTYAHLSOWRYOU-UHFFFAOYSA-N
XLogP2.41
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

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CID 111179178
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CID 111129988
N-cyclohexyl-3-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111188772
N-cyclohexyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
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3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopentylpropanamide
CID 111324750
N-cyclopentyl-3-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111692491
3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylpropanamide;hydroiodide
CID 111174586
N-cyclohexyl-2-[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]acetamide
CID 111868426
N-cyclohexyl-3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111370438
4-[[[[[3-(cyclohexylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874748
N-cyclohexyl-3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111857069
N-cyclohexyl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
CID 111226709

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-cyclohexyl-3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide (CID 111869765) is N-cyclohexyl-3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-cyclohexyl-3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-cyclohexyl-3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\CC1CC1)NCCC(=O)NC1CCCCC1.I.
What is the InChIKey of N-cyclohexyl-3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is IWTYAHLSOWRYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O.HI/c1-2-17-16(19-12-13-8-9-13)18-11-10-15(21)20-14-6-4-3-5-7-14;/h13-14H,2-12H2,1H3,(H,20,21)(H2,17,18,19);1H.
What are the key properties of N-cyclohexyl-3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide?
N-cyclohexyl-3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 422.36 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111869765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).