N-[(E)-(4-tert-butylphenyl)methylideneamino]-5-(4-octoxyphenyl)pyrazolidine-3-carboxamide

C29H42N4O2 — CID 45046620

IUPACN-[(E)-(4-tert-butylphenyl)methylideneamino]-5-(4-octoxyphenyl)pyrazolidine-3-carboxamide
SMILESCCCCCCCCOc1ccc(C2CC(C(=O)N/N=C/c3ccc(C(C)(C)C)cc3)NN2)cc1
InChIInChI=1S/C29H42N4O2/c1-5-6-7-8-9-10-19-35-25-17-13-23(14-18-25)26-20-27(32-31-26)28(34)33-30-21-22-11-15-24(16-12-22)29(2,3)4/h11-18,21,26-27,31-32H,5-10,19-20H2,1-4H3,(H,33,34)/b30-21+
InChIKeyGPMWEDBKRZSVPQ-MWAVMZGNSA-N
MW478.68 g/mol
LogP5.78
Rot. Bonds12

About N-[(E)-(4-tert-butylphenyl)methylideneamino]-5-(4-octoxyphenyl)pyrazolidine-3-carboxamide

N-[(E)-(4-tert-butylphenyl)methylideneamino]-5-(4-octoxyphenyl)pyrazolidine-3-carboxamide (PubChem CID 45046620) has the molecular formula C29H42N4O2 and a molecular weight of 478.68 g/mol. Its IUPAC name is N-[(E)-(4-tert-butylphenyl)methylideneamino]-5-(4-octoxyphenyl)pyrazolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-tert-butylphenyl)methylideneamino]-5-(4-octoxyphenyl)pyrazolidine-3-carboxamide
PubChem CID45046620
Molecular FormulaC29H42N4O2
Molecular Weight478.68 g/mol
Exact Mass478.33
IUPAC NameN-[(E)-(4-tert-butylphenyl)methylideneamino]-5-(4-octoxyphenyl)pyrazolidine-3-carboxamide
SMILESCCCCCCCCOc1ccc(C2CC(C(=O)N/N=C/c3ccc(C(C)(C)C)cc3)NN2)cc1
InChIInChI=1S/C29H42N4O2/c1-5-6-7-8-9-10-19-35-25-17-13-23(14-18-25)26-20-27(32-31-26)28(34)33-30-21-22-11-15-24(16-12-22)29(2,3)4/h11-18,21,26-27,31-32H,5-10,19-20H2,1-4H3,(H,33,34)/b30-21+
InChIKeyGPMWEDBKRZSVPQ-MWAVMZGNSA-N
XLogP5.78
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-hydroxyphenyl)methylideneamino]-5-(4-phenylmethoxyphenyl)pyrazolidine-3-carboxamide
CID 137270532
N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenylpyrazolidine-3-carboxamide
CID 178189290
5-(4-ethoxyphenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrazolidine-3-carboxamide
CID 137263358
N-[(Z)-(4-pentoxyphenyl)methylideneamino]dodecanamide
CID 6176857
N-[(Z)-(4-heptoxyphenyl)methylideneamino]octanamide
CID 6322467
N-[(4-butoxyphenyl)methylideneamino]dodecanamide
CID 3705573
[(E)-(4-heptoxyphenyl)methylideneamino]urea
CID 14915218
N-[(E)-(4-tert-butylphenyl)methylideneamino]nonanamide
CID 6012632
N-[(Z)-(4-pentoxyphenyl)methylideneamino]acetamide
CID 9074224
[(E)-(4-pentoxyphenyl)methylideneamino]urea
CID 6909458
N-[(E)-(4-butoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 6298217
N'-[(4-hexoxyphenyl)methylideneamino]oxamide
CID 2590490

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-tert-butylphenyl)methylideneamino]-5-(4-octoxyphenyl)pyrazolidine-3-carboxamide?
The IUPAC name of N-[(E)-(4-tert-butylphenyl)methylideneamino]-5-(4-octoxyphenyl)pyrazolidine-3-carboxamide (CID 45046620) is N-[(E)-(4-tert-butylphenyl)methylideneamino]-5-(4-octoxyphenyl)pyrazolidine-3-carboxamide.
What is the SMILES notation for N-[(E)-(4-tert-butylphenyl)methylideneamino]-5-(4-octoxyphenyl)pyrazolidine-3-carboxamide?
The canonical SMILES for N-[(E)-(4-tert-butylphenyl)methylideneamino]-5-(4-octoxyphenyl)pyrazolidine-3-carboxamide is CCCCCCCCOc1ccc(C2CC(C(=O)N/N=C/c3ccc(C(C)(C)C)cc3)NN2)cc1.
What is the InChIKey of N-[(E)-(4-tert-butylphenyl)methylideneamino]-5-(4-octoxyphenyl)pyrazolidine-3-carboxamide?
The InChIKey is GPMWEDBKRZSVPQ-MWAVMZGNSA-N. The full InChI is InChI=1S/C29H42N4O2/c1-5-6-7-8-9-10-19-35-25-17-13-23(14-18-25)26-20-27(32-31-26)28(34)33-30-21-22-11-15-24(16-12-22)29(2,3)4/h11-18,21,26-27,31-32H,5-10,19-20H2,1-4H3,(H,33,34)/b30-21+.
What are the key properties of N-[(E)-(4-tert-butylphenyl)methylideneamino]-5-(4-octoxyphenyl)pyrazolidine-3-carboxamide?
N-[(E)-(4-tert-butylphenyl)methylideneamino]-5-(4-octoxyphenyl)pyrazolidine-3-carboxamide has a molecular weight of 478.68 g/mol, XLogP of 5.78, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-tert-butylphenyl)methylideneamino]-5-(4-octoxyphenyl)pyrazolidine-3-carboxamide is sourced from PubChem (CID 45046620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).