methyl N-[4-(diaminomethylidenecarbamoyl)-2,3-dihydro-1-benzoxepin-9-yl]carbamate

C14H16N4O4 — CID 54505187

IUPACmethyl N-[4-(diaminomethylidenecarbamoyl)-2,3-dihydro-1-benzoxepin-9-yl]carbamate
SMILESCOC(=O)Nc1cccc2c1OCCC(C(=O)N=C(N)N)=C2
InChIInChI=1S/C14H16N4O4/c1-21-14(20)17-10-4-2-3-8-7-9(5-6-22-11(8)10)12(19)18-13(15)16/h2-4,7H,5-6H2,1H3,(H,17,20)(H4,15,16,18,19)
InChIKeyYFEKCXCPWTVCDU-UHFFFAOYSA-N
MW304.31 g/mol
LogP0.83
Rot. Bonds2

About methyl N-[4-(diaminomethylidenecarbamoyl)-2,3-dihydro-1-benzoxepin-9-yl]carbamate

methyl N-[4-(diaminomethylidenecarbamoyl)-2,3-dihydro-1-benzoxepin-9-yl]carbamate (PubChem CID 54505187) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is methyl N-[4-(diaminomethylidenecarbamoyl)-2,3-dihydro-1-benzoxepin-9-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(diaminomethylidenecarbamoyl)-2,3-dihydro-1-benzoxepin-9-yl]carbamate
PubChem CID54505187
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Namemethyl N-[4-(diaminomethylidenecarbamoyl)-2,3-dihydro-1-benzoxepin-9-yl]carbamate
SMILESCOC(=O)Nc1cccc2c1OCCC(C(=O)N=C(N)N)=C2
InChIInChI=1S/C14H16N4O4/c1-21-14(20)17-10-4-2-3-8-7-9(5-6-22-11(8)10)12(19)18-13(15)16/h2-4,7H,5-6H2,1H3,(H,17,20)(H4,15,16,18,19)
InChIKeyYFEKCXCPWTVCDU-UHFFFAOYSA-N
XLogP0.83
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.83
H-Bond Donors ≤ 53
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-hydroxy-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18319640
N-(diaminomethylidene)-9-ethanethioyl-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 54332937
N-(diaminomethylidene)-9-pyrrolidin-1-yl-2,3-dihydro-1-benzoxepine-4-carboxamide;dihydrochloride
CID 70122142
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
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
methyl N-[5-(methoxycarbonylamino)naphthalen-1-yl]carbamate
CID 4594667
[[amino-[(9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]methylidene]amino] methanesulfonate
CID 173271217
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydronaphthalene-2-carboxylate
CID 154684196
methyl N-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)carbamate
CID 175766387

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(diaminomethylidenecarbamoyl)-2,3-dihydro-1-benzoxepin-9-yl]carbamate?
The IUPAC name of methyl N-[4-(diaminomethylidenecarbamoyl)-2,3-dihydro-1-benzoxepin-9-yl]carbamate (CID 54505187) is methyl N-[4-(diaminomethylidenecarbamoyl)-2,3-dihydro-1-benzoxepin-9-yl]carbamate.
What is the SMILES notation for methyl N-[4-(diaminomethylidenecarbamoyl)-2,3-dihydro-1-benzoxepin-9-yl]carbamate?
The canonical SMILES for methyl N-[4-(diaminomethylidenecarbamoyl)-2,3-dihydro-1-benzoxepin-9-yl]carbamate is COC(=O)Nc1cccc2c1OCCC(C(=O)N=C(N)N)=C2.
What is the InChIKey of methyl N-[4-(diaminomethylidenecarbamoyl)-2,3-dihydro-1-benzoxepin-9-yl]carbamate?
The InChIKey is YFEKCXCPWTVCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-21-14(20)17-10-4-2-3-8-7-9(5-6-22-11(8)10)12(19)18-13(15)16/h2-4,7H,5-6H2,1H3,(H,17,20)(H4,15,16,18,19).
What are the key properties of methyl N-[4-(diaminomethylidenecarbamoyl)-2,3-dihydro-1-benzoxepin-9-yl]carbamate?
methyl N-[4-(diaminomethylidenecarbamoyl)-2,3-dihydro-1-benzoxepin-9-yl]carbamate has a molecular weight of 304.31 g/mol, XLogP of 0.83, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(diaminomethylidenecarbamoyl)-2,3-dihydro-1-benzoxepin-9-yl]carbamate is sourced from PubChem (CID 54505187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).