N-ethyl-6-[ethyl-[2-(methylamino)ethyl]amino]benzo[b][1,4]benzoxazepine-3-carboxamide

C21H26N4O2 — CID 70225171

IUPACN-ethyl-6-[ethyl-[2-(methylamino)ethyl]amino]benzo[b][1,4]benzoxazepine-3-carboxamide
SMILESCCNC(=O)c1ccc2c(c1)N=C(N(CC)CCNC)c1ccccc1O2
InChIInChI=1S/C21H26N4O2/c1-4-23-21(26)15-10-11-19-17(14-15)24-20(25(5-2)13-12-22-3)16-8-6-7-9-18(16)27-19/h6-11,14,22H,4-5,12-13H2,1-3H3,(H,23,26)
InChIKeyDXESEAXVPRVDFV-UHFFFAOYSA-N
MW366.47 g/mol
LogP3.16
Rot. Bonds6

About N-ethyl-6-[ethyl-[2-(methylamino)ethyl]amino]benzo[b][1,4]benzoxazepine-3-carboxamide

N-ethyl-6-[ethyl-[2-(methylamino)ethyl]amino]benzo[b][1,4]benzoxazepine-3-carboxamide (PubChem CID 70225171) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is N-ethyl-6-[ethyl-[2-(methylamino)ethyl]amino]benzo[b][1,4]benzoxazepine-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-6-[ethyl-[2-(methylamino)ethyl]amino]benzo[b][1,4]benzoxazepine-3-carboxamide
PubChem CID70225171
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC NameN-ethyl-6-[ethyl-[2-(methylamino)ethyl]amino]benzo[b][1,4]benzoxazepine-3-carboxamide
SMILESCCNC(=O)c1ccc2c(c1)N=C(N(CC)CCNC)c1ccccc1O2
InChIInChI=1S/C21H26N4O2/c1-4-23-21(26)15-10-11-19-17(14-15)24-20(25(5-2)13-12-22-3)16-8-6-7-9-18(16)27-19/h6-11,14,22H,4-5,12-13H2,1-3H3,(H,23,26)
InChIKeyDXESEAXVPRVDFV-UHFFFAOYSA-N
XLogP3.16
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-(diethylamino)benzo[b][1,4]benzoxazepin-8-yl]-3,5-dimethoxybenzamide
CID 46075062
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4-benzyl-N-ethylbenzamide
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N-[2-(N-ethyl-2-methylanilino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46478529
N-ethylbenzamide
CID 160772566
4-amino-3-[butyl(ethyl)amino]-N-ethylbenzamide
CID 55190897
3-amino-4-anilino-N-ethylbenzamide
CID 82999542
4-amino-3-anilino-N-ethylbenzamide
CID 55188757
N-ethylbenzamide;hydrochloride
CID 57444995
4-[benzyl(ethyl)amino]-N-[3-(methylamino)propyl]benzamide
CID 119433593
4-benzo[b][1,4]benzoxazepin-6-yl-3-fluoro-N-hydroxybenzamide
CID 25189920
N-(2-methoxyethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990541

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-[ethyl-[2-(methylamino)ethyl]amino]benzo[b][1,4]benzoxazepine-3-carboxamide?
The IUPAC name of N-ethyl-6-[ethyl-[2-(methylamino)ethyl]amino]benzo[b][1,4]benzoxazepine-3-carboxamide (CID 70225171) is N-ethyl-6-[ethyl-[2-(methylamino)ethyl]amino]benzo[b][1,4]benzoxazepine-3-carboxamide.
What is the SMILES notation for N-ethyl-6-[ethyl-[2-(methylamino)ethyl]amino]benzo[b][1,4]benzoxazepine-3-carboxamide?
The canonical SMILES for N-ethyl-6-[ethyl-[2-(methylamino)ethyl]amino]benzo[b][1,4]benzoxazepine-3-carboxamide is CCNC(=O)c1ccc2c(c1)N=C(N(CC)CCNC)c1ccccc1O2.
What is the InChIKey of N-ethyl-6-[ethyl-[2-(methylamino)ethyl]amino]benzo[b][1,4]benzoxazepine-3-carboxamide?
The InChIKey is DXESEAXVPRVDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-4-23-21(26)15-10-11-19-17(14-15)24-20(25(5-2)13-12-22-3)16-8-6-7-9-18(16)27-19/h6-11,14,22H,4-5,12-13H2,1-3H3,(H,23,26).
What are the key properties of N-ethyl-6-[ethyl-[2-(methylamino)ethyl]amino]benzo[b][1,4]benzoxazepine-3-carboxamide?
N-ethyl-6-[ethyl-[2-(methylamino)ethyl]amino]benzo[b][1,4]benzoxazepine-3-carboxamide has a molecular weight of 366.47 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-[ethyl-[2-(methylamino)ethyl]amino]benzo[b][1,4]benzoxazepine-3-carboxamide is sourced from PubChem (CID 70225171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).