N-[(1-butylpyrrolidin-2-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C19H29N3O2 — CID 19780185

IUPACN-[(1-butylpyrrolidin-2-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCCCCN1CCCC1CNC(=O)c1cccc2c1OCCN2C
InChIInChI=1S/C19H29N3O2/c1-3-4-10-22-11-6-7-15(22)14-20-19(23)16-8-5-9-17-18(16)24-13-12-21(17)2/h5,8-9,15H,3-4,6-7,10-14H2,1-2H3,(H,20,23)
InChIKeyOHLTTZFTUSNLCS-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.51
Rot. Bonds6

About N-[(1-butylpyrrolidin-2-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide

N-[(1-butylpyrrolidin-2-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 19780185) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is N-[(1-butylpyrrolidin-2-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-[(1-butylpyrrolidin-2-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID19780185
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC NameN-[(1-butylpyrrolidin-2-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCCCCN1CCCC1CNC(=O)c1cccc2c1OCCN2C
InChIInChI=1S/C19H29N3O2/c1-3-4-10-22-11-6-7-15(22)14-20-19(23)16-8-5-9-17-18(16)24-13-12-21(17)2/h5,8-9,15H,3-4,6-7,10-14H2,1-2H3,(H,20,23)
InChIKeyOHLTTZFTUSNLCS-UHFFFAOYSA-N
XLogP2.51
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1-butylpyrrolidin-2-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1-butylpyrrolidin-2-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of N-[(1-butylpyrrolidin-2-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 19780185) is N-[(1-butylpyrrolidin-2-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for N-[(1-butylpyrrolidin-2-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for N-[(1-butylpyrrolidin-2-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide is CCCCN1CCCC1CNC(=O)c1cccc2c1OCCN2C.
What is the InChIKey of N-[(1-butylpyrrolidin-2-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is OHLTTZFTUSNLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-3-4-10-22-11-6-7-15(22)14-20-19(23)16-8-5-9-17-18(16)24-13-12-21(17)2/h5,8-9,15H,3-4,6-7,10-14H2,1-2H3,(H,20,23).
What are the key properties of N-[(1-butylpyrrolidin-2-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
N-[(1-butylpyrrolidin-2-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 331.46 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-butylpyrrolidin-2-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 19780185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).