N-[(4-aminophenyl)methyl]-N-methyl-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidine-3-carboxamide

C22H27N7O — CID 91287950

IUPACN-[(4-aminophenyl)methyl]-N-methyl-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidine-3-carboxamide
SMILESCN(Cc1ccc(N)cc1)C(=O)C1CN(c2c3c(nc4ccnn24)CCNCC3)C1
InChIInChI=1S/C22H27N7O/c1-27(12-15-2-4-17(23)5-3-15)22(30)16-13-28(14-16)21-18-6-9-24-10-7-19(18)26-20-8-11-25-29(20)21/h2-5,8,11,16,24H,6-7,9-10,12-14,23H2,1H3
InChIKeyNFMOIWRDWVAOJC-UHFFFAOYSA-N
MW405.51 g/mol
LogP1.09
Rot. Bonds4

About N-[(4-aminophenyl)methyl]-N-methyl-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidine-3-carboxamide

N-[(4-aminophenyl)methyl]-N-methyl-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidine-3-carboxamide (PubChem CID 91287950) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-N-methyl-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-N-methyl-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidine-3-carboxamide
PubChem CID91287950
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC NameN-[(4-aminophenyl)methyl]-N-methyl-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidine-3-carboxamide
SMILESCN(Cc1ccc(N)cc1)C(=O)C1CN(c2c3c(nc4ccnn24)CCNCC3)C1
InChIInChI=1S/C22H27N7O/c1-27(12-15-2-4-17(23)5-3-15)22(30)16-13-28(14-16)21-18-6-9-24-10-7-19(18)26-20-8-11-25-29(20)21/h2-5,8,11,16,24H,6-7,9-10,12-14,23H2,1H3
InChIKeyNFMOIWRDWVAOJC-UHFFFAOYSA-N
XLogP1.09
TPSA91.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-N-methyl-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidine-3-carboxamide?
The IUPAC name of N-[(4-aminophenyl)methyl]-N-methyl-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidine-3-carboxamide (CID 91287950) is N-[(4-aminophenyl)methyl]-N-methyl-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidine-3-carboxamide.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-N-methyl-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidine-3-carboxamide?
The canonical SMILES for N-[(4-aminophenyl)methyl]-N-methyl-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidine-3-carboxamide is CN(Cc1ccc(N)cc1)C(=O)C1CN(c2c3c(nc4ccnn24)CCNCC3)C1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-N-methyl-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidine-3-carboxamide?
The InChIKey is NFMOIWRDWVAOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-27(12-15-2-4-17(23)5-3-15)22(30)16-13-28(14-16)21-18-6-9-24-10-7-19(18)26-20-8-11-25-29(20)21/h2-5,8,11,16,24H,6-7,9-10,12-14,23H2,1H3.
What are the key properties of N-[(4-aminophenyl)methyl]-N-methyl-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidine-3-carboxamide?
N-[(4-aminophenyl)methyl]-N-methyl-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidine-3-carboxamide has a molecular weight of 405.51 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-N-methyl-1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidine-3-carboxamide is sourced from PubChem (CID 91287950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).