N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-ethylpiperidine-4-carboxamide

C23H43FN6O2 — CID 140623073

IUPACN-[N'-(3-ethoxypropyl)-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-ethylpiperidine-4-carboxamide
SMILESCCOCCC/N=C(\NC(=O)C1CCNC(CC)C1)NC1CC(C2CCC(F)CC2)NN1
InChIInChI=1S/C23H43FN6O2/c1-3-19-14-17(10-12-25-19)22(31)28-23(26-11-5-13-32-4-2)27-21-15-20(29-30-21)16-6-8-18(24)9-7-16/h16-21,25,29-30H,3-15H2,1-2H3,(H2,26,27,28,31)
InChIKeyYFCBCCONIKHXKI-UHFFFAOYSA-N
MW454.64 g/mol
LogP1.97
Rot. Bonds9

About N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-ethylpiperidine-4-carboxamide

N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-ethylpiperidine-4-carboxamide (PubChem CID 140623073) has the molecular formula C23H43FN6O2 and a molecular weight of 454.64 g/mol. Its IUPAC name is N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-ethylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[N'-(3-ethoxypropyl)-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-ethylpiperidine-4-carboxamide
PubChem CID140623073
Molecular FormulaC23H43FN6O2
Molecular Weight454.64 g/mol
Exact Mass454.34
IUPAC NameN-[N'-(3-ethoxypropyl)-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-ethylpiperidine-4-carboxamide
SMILESCCOCCC/N=C(\NC(=O)C1CCNC(CC)C1)NC1CC(C2CCC(F)CC2)NN1
InChIInChI=1S/C23H43FN6O2/c1-3-19-14-17(10-12-25-19)22(31)28-23(26-11-5-13-32-4-2)27-21-15-20(29-30-21)16-6-8-18(24)9-7-16/h16-21,25,29-30H,3-15H2,1-2H3,(H2,26,27,28,31)
InChIKeyYFCBCCONIKHXKI-UHFFFAOYSA-N
XLogP1.97
TPSA98.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 51.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-ethylpiperidine-4-carboxamide?
The IUPAC name of N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-ethylpiperidine-4-carboxamide (CID 140623073) is N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-ethylpiperidine-4-carboxamide.
What is the SMILES notation for N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-ethylpiperidine-4-carboxamide?
The canonical SMILES for N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-ethylpiperidine-4-carboxamide is CCOCCC/N=C(\NC(=O)C1CCNC(CC)C1)NC1CC(C2CCC(F)CC2)NN1.
What is the InChIKey of N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-ethylpiperidine-4-carboxamide?
The InChIKey is YFCBCCONIKHXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43FN6O2/c1-3-19-14-17(10-12-25-19)22(31)28-23(26-11-5-13-32-4-2)27-21-15-20(29-30-21)16-6-8-18(24)9-7-16/h16-21,25,29-30H,3-15H2,1-2H3,(H2,26,27,28,31).
What are the key properties of N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-ethylpiperidine-4-carboxamide?
N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-ethylpiperidine-4-carboxamide has a molecular weight of 454.64 g/mol, XLogP of 1.97, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-ethylpiperidine-4-carboxamide is sourced from PubChem (CID 140623073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).