N-(3-anilinopropyl)-N'-[4-(2-methyltetrazol-5-yl)phenyl]oxamide

C19H21N7O2 — CID 52899659

IUPACN-(3-anilinopropyl)-N'-[4-(2-methyltetrazol-5-yl)phenyl]oxamide
SMILESCn1nnc(-c2ccc(NC(=O)C(=O)NCCCNc3ccccc3)cc2)n1
InChIInChI=1S/C19H21N7O2/c1-26-24-17(23-25-26)14-8-10-16(11-9-14)22-19(28)18(27)21-13-5-12-20-15-6-3-2-4-7-15/h2-4,6-11,20H,5,12-13H2,1H3,(H,21,27)(H,22,28)
InChIKeyADLWKMDWJMSSNT-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.43
Rot. Bonds7

About N-(3-anilinopropyl)-N'-[4-(2-methyltetrazol-5-yl)phenyl]oxamide

N-(3-anilinopropyl)-N'-[4-(2-methyltetrazol-5-yl)phenyl]oxamide (PubChem CID 52899659) has the molecular formula C19H21N7O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-(3-anilinopropyl)-N'-[4-(2-methyltetrazol-5-yl)phenyl]oxamide.

Molecular Properties

Compound NameN-(3-anilinopropyl)-N'-[4-(2-methyltetrazol-5-yl)phenyl]oxamide
PubChem CID52899659
Molecular FormulaC19H21N7O2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC NameN-(3-anilinopropyl)-N'-[4-(2-methyltetrazol-5-yl)phenyl]oxamide
SMILESCn1nnc(-c2ccc(NC(=O)C(=O)NCCCNc3ccccc3)cc2)n1
InChIInChI=1S/C19H21N7O2/c1-26-24-17(23-25-26)14-8-10-16(11-9-14)22-19(28)18(27)21-13-5-12-20-15-6-3-2-4-7-15/h2-4,6-11,20H,5,12-13H2,1H3,(H,21,27)(H,22,28)
InChIKeyADLWKMDWJMSSNT-UHFFFAOYSA-N
XLogP1.43
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-anilinopropyl)-N'-[4-(2-methyltetrazol-5-yl)phenyl]oxamide?
The IUPAC name of N-(3-anilinopropyl)-N'-[4-(2-methyltetrazol-5-yl)phenyl]oxamide (CID 52899659) is N-(3-anilinopropyl)-N'-[4-(2-methyltetrazol-5-yl)phenyl]oxamide.
What is the SMILES notation for N-(3-anilinopropyl)-N'-[4-(2-methyltetrazol-5-yl)phenyl]oxamide?
The canonical SMILES for N-(3-anilinopropyl)-N'-[4-(2-methyltetrazol-5-yl)phenyl]oxamide is Cn1nnc(-c2ccc(NC(=O)C(=O)NCCCNc3ccccc3)cc2)n1.
What is the InChIKey of N-(3-anilinopropyl)-N'-[4-(2-methyltetrazol-5-yl)phenyl]oxamide?
The InChIKey is ADLWKMDWJMSSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2/c1-26-24-17(23-25-26)14-8-10-16(11-9-14)22-19(28)18(27)21-13-5-12-20-15-6-3-2-4-7-15/h2-4,6-11,20H,5,12-13H2,1H3,(H,21,27)(H,22,28).
What are the key properties of N-(3-anilinopropyl)-N'-[4-(2-methyltetrazol-5-yl)phenyl]oxamide?
N-(3-anilinopropyl)-N'-[4-(2-methyltetrazol-5-yl)phenyl]oxamide has a molecular weight of 379.42 g/mol, XLogP of 1.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-anilinopropyl)-N'-[4-(2-methyltetrazol-5-yl)phenyl]oxamide is sourced from PubChem (CID 52899659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).