N,N-bis[bis[(2-methyloxiran-2-yl)methyl]amino]benzamide

C23H33N3O5 — CID 88735862

IUPACN,N-bis[bis[(2-methyloxiran-2-yl)methyl]amino]benzamide
SMILESCC1(CN(CC2(C)CO2)N(C(=O)c2ccccc2)N(CC2(C)CO2)CC2(C)CO2)CO1
InChIInChI=1S/C23H33N3O5/c1-20(14-28-20)10-24(11-21(2)15-29-21)26(19(27)18-8-6-5-7-9-18)25(12-22(3)16-30-22)13-23(4)17-31-23/h5-9H,10-17H2,1-4H3
InChIKeySDZKAIAUZPIXRK-UHFFFAOYSA-N
MW431.53 g/mol
LogP1.72
Rot. Bonds11

About N,N-bis[bis[(2-methyloxiran-2-yl)methyl]amino]benzamide

N,N-bis[bis[(2-methyloxiran-2-yl)methyl]amino]benzamide (PubChem CID 88735862) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is N,N-bis[bis[(2-methyloxiran-2-yl)methyl]amino]benzamide.

Molecular Properties

Compound NameN,N-bis[bis[(2-methyloxiran-2-yl)methyl]amino]benzamide
PubChem CID88735862
Molecular FormulaC23H33N3O5
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC NameN,N-bis[bis[(2-methyloxiran-2-yl)methyl]amino]benzamide
SMILESCC1(CN(CC2(C)CO2)N(C(=O)c2ccccc2)N(CC2(C)CO2)CC2(C)CO2)CO1
InChIInChI=1S/C23H33N3O5/c1-20(14-28-20)10-24(11-21(2)15-29-21)26(19(27)18-8-6-5-7-9-18)25(12-22(3)16-30-22)13-23(4)17-31-23/h5-9H,10-17H2,1-4H3
InChIKeySDZKAIAUZPIXRK-UHFFFAOYSA-N
XLogP1.72
TPSA76.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-bis[bis[(2-methyloxiran-2-yl)methyl]amino]benzamide?
The IUPAC name of N,N-bis[bis[(2-methyloxiran-2-yl)methyl]amino]benzamide (CID 88735862) is N,N-bis[bis[(2-methyloxiran-2-yl)methyl]amino]benzamide.
What is the SMILES notation for N,N-bis[bis[(2-methyloxiran-2-yl)methyl]amino]benzamide?
The canonical SMILES for N,N-bis[bis[(2-methyloxiran-2-yl)methyl]amino]benzamide is CC1(CN(CC2(C)CO2)N(C(=O)c2ccccc2)N(CC2(C)CO2)CC2(C)CO2)CO1.
What is the InChIKey of N,N-bis[bis[(2-methyloxiran-2-yl)methyl]amino]benzamide?
The InChIKey is SDZKAIAUZPIXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O5/c1-20(14-28-20)10-24(11-21(2)15-29-21)26(19(27)18-8-6-5-7-9-18)25(12-22(3)16-30-22)13-23(4)17-31-23/h5-9H,10-17H2,1-4H3.
What are the key properties of N,N-bis[bis[(2-methyloxiran-2-yl)methyl]amino]benzamide?
N,N-bis[bis[(2-methyloxiran-2-yl)methyl]amino]benzamide has a molecular weight of 431.53 g/mol, XLogP of 1.72, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[bis[(2-methyloxiran-2-yl)methyl]amino]benzamide is sourced from PubChem (CID 88735862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).