N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-methoxycyclohexane-1-carboxamide

C21H38FN5O2 — CID 140623105

IUPACN-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-methoxycyclohexane-1-carboxamide
SMILESCOC1CCC(C(=O)N/C(=N/C2CC(C3CCC(F)CC3)NN2)NC(C)C)CC1
InChIInChI=1S/C21H38FN5O2/c1-13(2)23-21(25-20(28)15-6-10-17(29-3)11-7-15)24-19-12-18(26-27-19)14-4-8-16(22)9-5-14/h13-19,26-27H,4-12H2,1-3H3,(H2,23,24,25,28)
InChIKeyKQNCXJLRLMCPSD-UHFFFAOYSA-N
MW411.57 g/mol
LogP2.38
Rot. Bonds5

About N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-methoxycyclohexane-1-carboxamide

N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-methoxycyclohexane-1-carboxamide (PubChem CID 140623105) has the molecular formula C21H38FN5O2 and a molecular weight of 411.57 g/mol. Its IUPAC name is N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-methoxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-methoxycyclohexane-1-carboxamide
PubChem CID140623105
Molecular FormulaC21H38FN5O2
Molecular Weight411.57 g/mol
Exact Mass411.30
IUPAC NameN-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-methoxycyclohexane-1-carboxamide
SMILESCOC1CCC(C(=O)N/C(=N/C2CC(C3CCC(F)CC3)NN2)NC(C)C)CC1
InChIInChI=1S/C21H38FN5O2/c1-13(2)23-21(25-20(28)15-6-10-17(29-3)11-7-15)24-19-12-18(26-27-19)14-4-8-16(22)9-5-14/h13-19,26-27H,4-12H2,1-3H3,(H2,23,24,25,28)
InChIKeyKQNCXJLRLMCPSD-UHFFFAOYSA-N
XLogP2.38
TPSA86.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

CID 140623012
CID 140623012
CID 140623021
CID 140623021
CID 140623024
CID 140623024
CID 140623025
CID 140623025
CID 140623027
CID 140623027
CID 140623030
CID 140623030
CID 140623031
CID 140623031
CID 140623038
CID 140623038
CID 140623039
CID 140623039
CID 140623060
CID 140623060
CID 140623061
CID 140623061
CID 140623070
CID 140623070

Frequently Asked Questions

What is the IUPAC name of N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-methoxycyclohexane-1-carboxamide?
The IUPAC name of N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-methoxycyclohexane-1-carboxamide (CID 140623105) is N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-methoxycyclohexane-1-carboxamide.
What is the SMILES notation for N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-methoxycyclohexane-1-carboxamide?
The canonical SMILES for N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-methoxycyclohexane-1-carboxamide is COC1CCC(C(=O)N/C(=N/C2CC(C3CCC(F)CC3)NN2)NC(C)C)CC1.
What is the InChIKey of N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-methoxycyclohexane-1-carboxamide?
The InChIKey is KQNCXJLRLMCPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38FN5O2/c1-13(2)23-21(25-20(28)15-6-10-17(29-3)11-7-15)24-19-12-18(26-27-19)14-4-8-16(22)9-5-14/h13-19,26-27H,4-12H2,1-3H3,(H2,23,24,25,28).
What are the key properties of N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-methoxycyclohexane-1-carboxamide?
N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-methoxycyclohexane-1-carboxamide has a molecular weight of 411.57 g/mol, XLogP of 2.38, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 140623105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).