N-(diaminomethylidene)-9-pyrrolidin-1-yl-2,3-dihydro-1-benzoxepine-4-carboxamide;dihydrochloride

C16H22Cl2N4O2 — CID 70122142

IUPACN-(diaminomethylidene)-9-pyrrolidin-1-yl-2,3-dihydro-1-benzoxepine-4-carboxamide;dihydrochloride
SMILESCl.Cl.NC(N)=NC(=O)C1=Cc2cccc(N3CCCC3)c2OCC1
InChIInChI=1S/C16H20N4O2.2ClH/c17-16(18)19-15(21)12-6-9-22-14-11(10-12)4-3-5-13(14)20-7-1-2-8-20;;/h3-5,10H,1-2,6-9H2,(H4,17,18,19,21);2*1H
InChIKeyJMKLSYHLRLEVLA-UHFFFAOYSA-N
MW373.28 g/mol
LogP2.10
Rot. Bonds2

About N-(diaminomethylidene)-9-pyrrolidin-1-yl-2,3-dihydro-1-benzoxepine-4-carboxamide;dihydrochloride

N-(diaminomethylidene)-9-pyrrolidin-1-yl-2,3-dihydro-1-benzoxepine-4-carboxamide;dihydrochloride (PubChem CID 70122142) has the molecular formula C16H22Cl2N4O2 and a molecular weight of 373.28 g/mol. Its IUPAC name is N-(diaminomethylidene)-9-pyrrolidin-1-yl-2,3-dihydro-1-benzoxepine-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(diaminomethylidene)-9-pyrrolidin-1-yl-2,3-dihydro-1-benzoxepine-4-carboxamide;dihydrochloride
PubChem CID70122142
Molecular FormulaC16H22Cl2N4O2
Molecular Weight373.28 g/mol
Exact Mass372.11
IUPAC NameN-(diaminomethylidene)-9-pyrrolidin-1-yl-2,3-dihydro-1-benzoxepine-4-carboxamide;dihydrochloride
SMILESCl.Cl.NC(N)=NC(=O)C1=Cc2cccc(N3CCCC3)c2OCC1
InChIInChI=1S/C16H20N4O2.2ClH/c17-16(18)19-15(21)12-6-9-22-14-11(10-12)4-3-5-13(14)20-7-1-2-8-20;;/h3-5,10H,1-2,6-9H2,(H4,17,18,19,21);2*1H
InChIKeyJMKLSYHLRLEVLA-UHFFFAOYSA-N
XLogP2.10
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-hydroxy-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18319640
N-(diaminomethylidene)-9-ethanethioyl-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 54332937
methyl N-[4-(diaminomethylidenecarbamoyl)-2,3-dihydro-1-benzoxepin-9-yl]carbamate
CID 54505187
9-N-(2-aminoethyl)-4-N-(diaminomethylidene)-2,3-dihydro-1-benzoxepine-4,9-dicarboxamide
CID 18319563
7-amino-N-(diaminomethylidene)-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 57041964
N-(diaminomethylidene)-4-methyl-3-pyrrolidin-1-ylbenzamide
CID 18956213
methyl 4-[2-(diaminomethylideneamino)oxysulfonylacetyl]-2,3-dihydro-1-benzoxepine-9-carboxylate
CID 57143223
methyl 9-(methoxyiminomethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 73437182
ethyl 9-cyano-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319509
2-methyl-3-pyrrolidin-1-ylbenzamide
CID 154257026
9-piperazin-1-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82232263
7-(4-piperidin-1-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid
CID 18472235

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-9-pyrrolidin-1-yl-2,3-dihydro-1-benzoxepine-4-carboxamide;dihydrochloride?
The IUPAC name of N-(diaminomethylidene)-9-pyrrolidin-1-yl-2,3-dihydro-1-benzoxepine-4-carboxamide;dihydrochloride (CID 70122142) is N-(diaminomethylidene)-9-pyrrolidin-1-yl-2,3-dihydro-1-benzoxepine-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-(diaminomethylidene)-9-pyrrolidin-1-yl-2,3-dihydro-1-benzoxepine-4-carboxamide;dihydrochloride?
The canonical SMILES for N-(diaminomethylidene)-9-pyrrolidin-1-yl-2,3-dihydro-1-benzoxepine-4-carboxamide;dihydrochloride is Cl.Cl.NC(N)=NC(=O)C1=Cc2cccc(N3CCCC3)c2OCC1.
What is the InChIKey of N-(diaminomethylidene)-9-pyrrolidin-1-yl-2,3-dihydro-1-benzoxepine-4-carboxamide;dihydrochloride?
The InChIKey is JMKLSYHLRLEVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2.2ClH/c17-16(18)19-15(21)12-6-9-22-14-11(10-12)4-3-5-13(14)20-7-1-2-8-20;;/h3-5,10H,1-2,6-9H2,(H4,17,18,19,21);2*1H.
What are the key properties of N-(diaminomethylidene)-9-pyrrolidin-1-yl-2,3-dihydro-1-benzoxepine-4-carboxamide;dihydrochloride?
N-(diaminomethylidene)-9-pyrrolidin-1-yl-2,3-dihydro-1-benzoxepine-4-carboxamide;dihydrochloride has a molecular weight of 373.28 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-9-pyrrolidin-1-yl-2,3-dihydro-1-benzoxepine-4-carboxamide;dihydrochloride is sourced from PubChem (CID 70122142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).