3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide

C19H36N4O2 — CID 111993519

IUPAC3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCCN/C(=N\CC1(O)CCCC1)NC1CCCC(C(=O)NC(C)C)C1
InChIInChI=1S/C19H36N4O2/c1-4-20-18(21-13-19(25)10-5-6-11-19)23-16-9-7-8-15(12-16)17(24)22-14(2)3/h14-16,25H,4-13H2,1-3H3,(H,22,24)(H2,20,21,23)
InChIKeyVICVVGOHLWGWAV-UHFFFAOYSA-N
MW352.52 g/mol
LogP1.93
Rot. Bonds6

About 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide

3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 111993519) has the molecular formula C19H36N4O2 and a molecular weight of 352.52 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
PubChem CID111993519
Molecular FormulaC19H36N4O2
Molecular Weight352.52 g/mol
Exact Mass352.28
IUPAC Name3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCCN/C(=N\CC1(O)CCCC1)NC1CCCC(C(=O)NC(C)C)C1
InChIInChI=1S/C19H36N4O2/c1-4-20-18(21-13-19(25)10-5-6-11-19)23-16-9-7-8-15(12-16)17(24)22-14(2)3/h14-16,25H,4-13H2,1-3H3,(H,22,24)(H2,20,21,23)
InChIKeyVICVVGOHLWGWAV-UHFFFAOYSA-N
XLogP1.93
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxamide
CID 111995111
1-ethyl-3-(3-ethylcyclohexyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111995647
1-cyclopentyl-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine
CID 111833833
1-(4,4-dimethylcyclohexyl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111995365
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-(4-methylcyclohexyl)guanidine
CID 111255763
1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111996825
N-cyclopropyl-3-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]cyclohexane-1-carboxamide
CID 111996485
3-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 111995063
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 111990219
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]guanidine
CID 119152567
1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(3-methylbutan-2-yl)guanidine
CID 111000387
3-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide
CID 111993494

Frequently Asked Questions

What is the IUPAC name of 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide (CID 111993519) is 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide is CCN/C(=N\CC1(O)CCCC1)NC1CCCC(C(=O)NC(C)C)C1.
What is the InChIKey of 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is VICVVGOHLWGWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O2/c1-4-20-18(21-13-19(25)10-5-6-11-19)23-16-9-7-8-15(12-16)17(24)22-14(2)3/h14-16,25H,4-13H2,1-3H3,(H,22,24)(H2,20,21,23).
What are the key properties of 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide?
3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 352.52 g/mol, XLogP of 1.93, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 111993519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).