N-cyclopentyl-3-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide

C20H42IN5O — CID 111692491

IUPACN-cyclopentyl-3-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCCN(C(C)C)C(C)C)NCCC(=O)NC1CCCC1.I
InChIInChI=1S/C20H41N5O.HI/c1-6-21-20(22-13-9-15-25(16(2)3)17(4)5)23-14-12-19(26)24-18-10-7-8-11-18;/h16-18H,6-15H2,1-5H3,(H,24,26)(H2,21,22,23);1H
InChIKeyQCNJKKZMEXLPNF-UHFFFAOYSA-N
MW495.49 g/mol
LogP3.12
Rot. Bonds11

About N-cyclopentyl-3-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide

N-cyclopentyl-3-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111692491) has the molecular formula C20H42IN5O and a molecular weight of 495.49 g/mol. Its IUPAC name is N-cyclopentyl-3-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopentyl-3-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111692491
Molecular FormulaC20H42IN5O
Molecular Weight495.49 g/mol
Exact Mass495.24
IUPAC NameN-cyclopentyl-3-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCCN(C(C)C)C(C)C)NCCC(=O)NC1CCCC1.I
InChIInChI=1S/C20H41N5O.HI/c1-6-21-20(22-13-9-15-25(16(2)3)17(4)5)23-14-12-19(26)24-18-10-7-8-11-18;/h16-18H,6-15H2,1-5H3,(H,24,26)(H2,21,22,23);1H
InChIKeyQCNJKKZMEXLPNF-UHFFFAOYSA-N
XLogP3.12
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 53.12
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-cyclopentyl-3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanamide
CID 111129988
N-cyclopentyl-3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111692610
N-cyclohexyl-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide
CID 111179178
3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopentylpropanamide
CID 111324750
4-[[(cyclopentylamino)-(ethylamino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide
CID 110991754
N-cyclohexyl-3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111869765
2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111692664
N-cyclohexyl-3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111370438
ethyl 4-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111775214
N-cyclohexyl-3-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111188772
4-[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]-N-cyclopropylbutanamide
CID 111946619
N-cyclopropyl-4-[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]butanamide;hydroiodide
CID 111400764

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-cyclopentyl-3-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide (CID 111692491) is N-cyclopentyl-3-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-cyclopentyl-3-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-cyclopentyl-3-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\CCCN(C(C)C)C(C)C)NCCC(=O)NC1CCCC1.I.
What is the InChIKey of N-cyclopentyl-3-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is QCNJKKZMEXLPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N5O.HI/c1-6-21-20(22-13-9-15-25(16(2)3)17(4)5)23-14-12-19(26)24-18-10-7-8-11-18;/h16-18H,6-15H2,1-5H3,(H,24,26)(H2,21,22,23);1H.
What are the key properties of N-cyclopentyl-3-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide?
N-cyclopentyl-3-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 495.49 g/mol, XLogP of 3.12, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111692491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).