N-(1,3-benzodioxol-5-ylmethyl)-5-(4-phenylmethoxyanilino)triazolidine-4-carboxamide

C24H25N5O4 — CID 75271855

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-(4-phenylmethoxyanilino)triazolidine-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1NNNC1Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H25N5O4/c30-24(25-13-17-6-11-20-21(12-17)33-15-32-20)22-23(28-29-27-22)26-18-7-9-19(10-8-18)31-14-16-4-2-1-3-5-16/h1-12,22-23,26-29H,13-15H2,(H,25,30)
InChIKeyJHVUOGSNKKUHNE-UHFFFAOYSA-N
MW447.50 g/mol
LogP2.03
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-5-(4-phenylmethoxyanilino)triazolidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-(4-phenylmethoxyanilino)triazolidine-4-carboxamide (PubChem CID 75271855) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(4-phenylmethoxyanilino)triazolidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(4-phenylmethoxyanilino)triazolidine-4-carboxamide
PubChem CID75271855
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-(4-phenylmethoxyanilino)triazolidine-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1NNNC1Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H25N5O4/c30-24(25-13-17-6-11-20-21(12-17)33-15-32-20)22-23(28-29-27-22)26-18-7-9-19(10-8-18)31-14-16-4-2-1-3-5-16/h1-12,22-23,26-29H,13-15H2,(H,25,30)
InChIKeyJHVUOGSNKKUHNE-UHFFFAOYSA-N
XLogP2.03
TPSA104.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorophenyl)methyl]-5-(4-phenylmethoxyanilino)triazolidine-4-carboxamide
CID 75118726
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-phenylmethoxyphenyl)methanamine;hydrochloride
CID 17291782
N-(4-phenylmethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 777218
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
CID 3955567
5-(1,3-benzodioxol-5-ylmethylamino)-N-[4-[chloro(difluoro)methoxy]phenyl]triazolidine-4-carboxamide
CID 78151469
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-phenylmethoxyanilino)prop-2-en-1-one
CID 51045579
2-(1,3-benzodioxol-5-ylamino)-N-(4-phenylmethoxyphenyl)propanamide
CID 71903508
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylcyclopropane-1-carboxamide
CID 2862795
(2R,3S)-2-methyl-N-[(4-phenylmethoxyphenyl)methyl]morpholine-3-carboxamide
CID 120922641
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyanilino)propanamide
CID 109022658
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974741

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-phenylmethoxyanilino)triazolidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-phenylmethoxyanilino)triazolidine-4-carboxamide (CID 75271855) is N-(1,3-benzodioxol-5-ylmethyl)-5-(4-phenylmethoxyanilino)triazolidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-phenylmethoxyanilino)triazolidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-phenylmethoxyanilino)triazolidine-4-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1NNNC1Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-phenylmethoxyanilino)triazolidine-4-carboxamide?
The InChIKey is JHVUOGSNKKUHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4/c30-24(25-13-17-6-11-20-21(12-17)33-15-32-20)22-23(28-29-27-22)26-18-7-9-19(10-8-18)31-14-16-4-2-1-3-5-16/h1-12,22-23,26-29H,13-15H2,(H,25,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-phenylmethoxyanilino)triazolidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-phenylmethoxyanilino)triazolidine-4-carboxamide has a molecular weight of 447.50 g/mol, XLogP of 2.03, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-phenylmethoxyanilino)triazolidine-4-carboxamide is sourced from PubChem (CID 75271855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).