4-[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide

C18H35IN4O — CID 111947474

IUPAC4-[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
SMILESC/N=C(\NCCCC(=O)NC1CC1)NCCCC1CCCCC1.I
InChIInChI=1S/C18H34N4O.HI/c1-19-18(20-13-5-9-15-7-3-2-4-8-15)21-14-6-10-17(23)22-16-11-12-16;/h15-16H,2-14H2,1H3,(H,22,23)(H2,19,20,21);1H
InChIKeyPECNGTKAAFSYOG-UHFFFAOYSA-N
MW450.41 g/mol
LogP3.19
Rot. Bonds9

About 4-[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide

4-[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide (PubChem CID 111947474) has the molecular formula C18H35IN4O and a molecular weight of 450.41 g/mol. Its IUPAC name is 4-[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide.

Molecular Properties

Compound Name4-[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
PubChem CID111947474
Molecular FormulaC18H35IN4O
Molecular Weight450.41 g/mol
Exact Mass450.19
IUPAC Name4-[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
SMILESC/N=C(\NCCCC(=O)NC1CC1)NCCCC1CCCCC1.I
InChIInChI=1S/C18H34N4O.HI/c1-19-18(20-13-5-9-15-7-3-2-4-8-15)21-14-6-10-17(23)22-16-11-12-16;/h15-16H,2-14H2,1H3,(H,22,23)(H2,19,20,21);1H
InChIKeyPECNGTKAAFSYOG-UHFFFAOYSA-N
XLogP3.19
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

4-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 109482722
4-[[(3-cyclohexylpropylamino)-(ethylamino)methylidene]amino]-N-cyclopropylbutanamide
CID 111947391
4-[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]-N-cyclopropylbutanamide
CID 111946619
N-cyclopropyl-4-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]butanamide
CID 111125811
4-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide
CID 111324658
N-cyclopropyl-4-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111895894
N-cyclopropyl-4-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]butanamide
CID 111222561
1-(3-cyclohexylpropyl)-2,3-dimethylguanidine;hydroiodide
CID 110919956
N-cyclopropyl-4-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]butanamide
CID 111002059
N-cyclohexyl-3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propanamide
CID 111161669
N-cyclopropyl-4-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]butanamide
CID 111204664
N-cyclopropyl-4-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]butanamide
CID 111891245

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide?
The IUPAC name of 4-[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide (CID 111947474) is 4-[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide.
What is the SMILES notation for 4-[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide?
The canonical SMILES for 4-[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide is C/N=C(\NCCCC(=O)NC1CC1)NCCCC1CCCCC1.I.
What is the InChIKey of 4-[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide?
The InChIKey is PECNGTKAAFSYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O.HI/c1-19-18(20-13-5-9-15-7-3-2-4-8-15)21-14-6-10-17(23)22-16-11-12-16;/h15-16H,2-14H2,1H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of 4-[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide?
4-[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide has a molecular weight of 450.41 g/mol, XLogP of 3.19, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide is sourced from PubChem (CID 111947474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).