N-amino-N'-butyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide

C14H22N4O — CID 116515128

IUPACN-amino-N'-butyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide
SMILESCCCC/N=C(\NN)N1CCOc2ccccc2C1
InChIInChI=1S/C14H22N4O/c1-2-3-8-16-14(17-15)18-9-10-19-13-7-5-4-6-12(13)11-18/h4-7H,2-3,8-11,15H2,1H3,(H,16,17)
InChIKeyIAMHAOMBAUQPEP-UHFFFAOYSA-N
MW262.36 g/mol
LogP1.50
Rot. Bonds3

About N-amino-N'-butyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide

N-amino-N'-butyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide (PubChem CID 116515128) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is N-amino-N'-butyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide.

Molecular Properties

Compound NameN-amino-N'-butyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide
PubChem CID116515128
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC NameN-amino-N'-butyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide
SMILESCCCC/N=C(\NN)N1CCOc2ccccc2C1
InChIInChI=1S/C14H22N4O/c1-2-3-8-16-14(17-15)18-9-10-19-13-7-5-4-6-12(13)11-18/h4-7H,2-3,8-11,15H2,1H3,(H,16,17)
InChIKeyIAMHAOMBAUQPEP-UHFFFAOYSA-N
XLogP1.50
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-propyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide
CID 55160028
N-amino-N'-propyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 116512846
ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 61068779
N-amino-N'-butyl-4-phenylpiperazine-1-carboximidamide
CID 116512916
N'-amino-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide
CID 77054123
2-amino-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-1-one
CID 61219541
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N'-hydroxy-3-oxopropanimidamide
CID 76988166
1-[18,39-di(dodecanoyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaen-12-yl]dodecan-1-one
CID 101051038
3-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(ethyl)amino]propanoic acid
CID 63190578
4-propyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 121184859
N-amino-N'-butyl-4-(2-fluorophenyl)piperazine-1-carboximidamide
CID 116511221
N-amino-N'-butyl-4-methyl-3-oxopiperazine-1-carboximidamide
CID 104886722

Frequently Asked Questions

What is the IUPAC name of N-amino-N'-butyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide?
The IUPAC name of N-amino-N'-butyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide (CID 116515128) is N-amino-N'-butyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide.
What is the SMILES notation for N-amino-N'-butyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide?
The canonical SMILES for N-amino-N'-butyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide is CCCC/N=C(\NN)N1CCOc2ccccc2C1.
What is the InChIKey of N-amino-N'-butyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide?
The InChIKey is IAMHAOMBAUQPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-2-3-8-16-14(17-15)18-9-10-19-13-7-5-4-6-12(13)11-18/h4-7H,2-3,8-11,15H2,1H3,(H,16,17).
What are the key properties of N-amino-N'-butyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide?
N-amino-N'-butyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide has a molecular weight of 262.36 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-butyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide is sourced from PubChem (CID 116515128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).