9-N-(2-aminoethyl)-4-N-(diaminomethylidene)-2,3-dihydro-1-benzoxepine-4,9-dicarboxamide

C15H19N5O3 — CID 18319563

IUPAC9-N-(2-aminoethyl)-4-N-(diaminomethylidene)-2,3-dihydro-1-benzoxepine-4,9-dicarboxamide
SMILESNCCNC(=O)c1cccc2c1OCCC(C(=O)N=C(N)N)=C2
InChIInChI=1S/C15H19N5O3/c16-5-6-19-14(22)11-3-1-2-9-8-10(4-7-23-12(9)11)13(21)20-15(17)18/h1-3,8H,4-7,16H2,(H,19,22)(H4,17,18,20,21)
InChIKeyCDQXBXHOSWAWMM-UHFFFAOYSA-N
MW317.35 g/mol
LogP-0.66
Rot. Bonds4

About 9-N-(2-aminoethyl)-4-N-(diaminomethylidene)-2,3-dihydro-1-benzoxepine-4,9-dicarboxamide

9-N-(2-aminoethyl)-4-N-(diaminomethylidene)-2,3-dihydro-1-benzoxepine-4,9-dicarboxamide (PubChem CID 18319563) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is 9-N-(2-aminoethyl)-4-N-(diaminomethylidene)-2,3-dihydro-1-benzoxepine-4,9-dicarboxamide.

Molecular Properties

Compound Name9-N-(2-aminoethyl)-4-N-(diaminomethylidene)-2,3-dihydro-1-benzoxepine-4,9-dicarboxamide
PubChem CID18319563
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Name9-N-(2-aminoethyl)-4-N-(diaminomethylidene)-2,3-dihydro-1-benzoxepine-4,9-dicarboxamide
SMILESNCCNC(=O)c1cccc2c1OCCC(C(=O)N=C(N)N)=C2
InChIInChI=1S/C15H19N5O3/c16-5-6-19-14(22)11-3-1-2-9-8-10(4-7-23-12(9)11)13(21)20-15(17)18/h1-3,8H,4-7,16H2,(H,19,22)(H4,17,18,20,21)
InChIKeyCDQXBXHOSWAWMM-UHFFFAOYSA-N
XLogP-0.66
TPSA145.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(diaminomethylidene)-9-ethanethioyl-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 54332937
N-(diaminomethylidene)-9-hydroxy-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18319640
methyl N-[4-(diaminomethylidenecarbamoyl)-2,3-dihydro-1-benzoxepin-9-yl]carbamate
CID 54505187
N-(diaminomethylidene)-9-pyrrolidin-1-yl-2,3-dihydro-1-benzoxepine-4-carboxamide;dihydrochloride
CID 70122142
methyl 4-[2-(diaminomethylideneamino)oxysulfonylacetyl]-2,3-dihydro-1-benzoxepine-9-carboxylate
CID 57143223
7-amino-N-(diaminomethylidene)-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 57041964
1-N,3-N-bis(2-aminoethyl)-2-hydroxybenzene-1,3-dicarboxamide
CID 12964331
N-[2-(1H-pyrrol-2-yl)ethyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 138026801
ethyl 9-amino-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319514
N-[2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 52772937
N-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 63902687
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 138026320

Frequently Asked Questions

What is the IUPAC name of 9-N-(2-aminoethyl)-4-N-(diaminomethylidene)-2,3-dihydro-1-benzoxepine-4,9-dicarboxamide?
The IUPAC name of 9-N-(2-aminoethyl)-4-N-(diaminomethylidene)-2,3-dihydro-1-benzoxepine-4,9-dicarboxamide (CID 18319563) is 9-N-(2-aminoethyl)-4-N-(diaminomethylidene)-2,3-dihydro-1-benzoxepine-4,9-dicarboxamide.
What is the SMILES notation for 9-N-(2-aminoethyl)-4-N-(diaminomethylidene)-2,3-dihydro-1-benzoxepine-4,9-dicarboxamide?
The canonical SMILES for 9-N-(2-aminoethyl)-4-N-(diaminomethylidene)-2,3-dihydro-1-benzoxepine-4,9-dicarboxamide is NCCNC(=O)c1cccc2c1OCCC(C(=O)N=C(N)N)=C2.
What is the InChIKey of 9-N-(2-aminoethyl)-4-N-(diaminomethylidene)-2,3-dihydro-1-benzoxepine-4,9-dicarboxamide?
The InChIKey is CDQXBXHOSWAWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3/c16-5-6-19-14(22)11-3-1-2-9-8-10(4-7-23-12(9)11)13(21)20-15(17)18/h1-3,8H,4-7,16H2,(H,19,22)(H4,17,18,20,21).
What are the key properties of 9-N-(2-aminoethyl)-4-N-(diaminomethylidene)-2,3-dihydro-1-benzoxepine-4,9-dicarboxamide?
9-N-(2-aminoethyl)-4-N-(diaminomethylidene)-2,3-dihydro-1-benzoxepine-4,9-dicarboxamide has a molecular weight of 317.35 g/mol, XLogP of -0.66, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N-(2-aminoethyl)-4-N-(diaminomethylidene)-2,3-dihydro-1-benzoxepine-4,9-dicarboxamide is sourced from PubChem (CID 18319563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).