N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide

C19H35ClN6O2 — CID 140674659

IUPACN-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide
SMILESCC1ONCC1C(=O)N/C(=N/C1CC(C2CCC(Cl)CC2)NN1)NC(C)(C)C
InChIInChI=1S/C19H35ClN6O2/c1-11-14(10-21-28-11)17(27)23-18(24-19(2,3)4)22-16-9-15(25-26-16)12-5-7-13(20)8-6-12/h11-16,21,25-26H,5-10H2,1-4H3,(H2,22,23,24,27)
InChIKeyRXZWYGSOCUBHNM-UHFFFAOYSA-N
MW414.98 g/mol
LogP1.38
Rot. Bonds3

About N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide

N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide (PubChem CID 140674659) has the molecular formula C19H35ClN6O2 and a molecular weight of 414.98 g/mol. Its IUPAC name is N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide
PubChem CID140674659
Molecular FormulaC19H35ClN6O2
Molecular Weight414.98 g/mol
Exact Mass414.25
IUPAC NameN-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide
SMILESCC1ONCC1C(=O)N/C(=N/C1CC(C2CCC(Cl)CC2)NN1)NC(C)(C)C
InChIInChI=1S/C19H35ClN6O2/c1-11-14(10-21-28-11)17(27)23-18(24-19(2,3)4)22-16-9-15(25-26-16)12-5-7-13(20)8-6-12/h11-16,21,25-26H,5-10H2,1-4H3,(H2,22,23,24,27)
InChIKeyRXZWYGSOCUBHNM-UHFFFAOYSA-N
XLogP1.38
TPSA98.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 51.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-N-tert-butyl-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide
CID 140674744
N-[(Z)-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N-cyclopentylcarbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide
CID 140674697
5-tert-butyl-N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-methylpyrazolidine-3-carboxamide
CID 140674781
N-[(Z)-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]-N-cyclopentylcarbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide
CID 140674737
N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-hydroxycyclohexane-1-carboxamide
CID 140623251
N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-4-methoxycyclohexane-1-carboxamide
CID 140623336
N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-methylsulfonylcyclohexane-1-carboxamide
CID 140623194
N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 140947598
N-[(E)-N-tert-butyl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-cyanocyclohexane-1-carboxamide
CID 140623160
N-[N'-(3-ethoxypropyl)-N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide
CID 140674653
4-chloro-N-[(Z)-N-[(2S)-1-ethoxypropan-2-yl]-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide
CID 140623270
5-tert-butyl-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-2-methylpyrazolidine-3-carboxamide
CID 140674733

Frequently Asked Questions

What is the IUPAC name of N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide?
The IUPAC name of N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide (CID 140674659) is N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide.
What is the SMILES notation for N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide?
The canonical SMILES for N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide is CC1ONCC1C(=O)N/C(=N/C1CC(C2CCC(Cl)CC2)NN1)NC(C)(C)C.
What is the InChIKey of N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide?
The InChIKey is RXZWYGSOCUBHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35ClN6O2/c1-11-14(10-21-28-11)17(27)23-18(24-19(2,3)4)22-16-9-15(25-26-16)12-5-7-13(20)8-6-12/h11-16,21,25-26H,5-10H2,1-4H3,(H2,22,23,24,27).
What are the key properties of N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide?
N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide has a molecular weight of 414.98 g/mol, XLogP of 1.38, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide is sourced from PubChem (CID 140674659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).