N'-(1-benzylpiperidin-4-yl)-N-cyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboximidamide

C24H29N5 — CID 19887516

IUPACN'-(1-benzylpiperidin-4-yl)-N-cyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboximidamide
SMILESN#CN/C(=N\C1CCN(Cc2ccccc2)CC1)N1CCc2ccccc2CC1
InChIInChI=1S/C24H29N5/c25-19-26-24(29-16-10-21-8-4-5-9-22(21)11-17-29)27-23-12-14-28(15-13-23)18-20-6-2-1-3-7-20/h1-9,23H,10-18H2,(H,26,27)
InChIKeyNHQKSJSVKGTZNC-UHFFFAOYSA-N
MW387.53 g/mol
LogP3.18
Rot. Bonds3

About N'-(1-benzylpiperidin-4-yl)-N-cyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboximidamide

N'-(1-benzylpiperidin-4-yl)-N-cyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboximidamide (PubChem CID 19887516) has the molecular formula C24H29N5 and a molecular weight of 387.53 g/mol. Its IUPAC name is N'-(1-benzylpiperidin-4-yl)-N-cyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboximidamide.

Molecular Properties

Compound NameN'-(1-benzylpiperidin-4-yl)-N-cyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboximidamide
PubChem CID19887516
Molecular FormulaC24H29N5
Molecular Weight387.53 g/mol
Exact Mass387.24
IUPAC NameN'-(1-benzylpiperidin-4-yl)-N-cyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboximidamide
SMILESN#CN/C(=N\C1CCN(Cc2ccccc2)CC1)N1CCc2ccccc2CC1
InChIInChI=1S/C24H29N5/c25-19-26-24(29-16-10-21-8-4-5-9-22(21)11-17-29)27-23-12-14-28(15-13-23)18-20-6-2-1-3-7-20/h1-9,23H,10-18H2,(H,26,27)
InChIKeyNHQKSJSVKGTZNC-UHFFFAOYSA-N
XLogP3.18
TPSA54.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-4-isothiocyanatopiperidine
CID 11806546
methyl N'-[2-[(1-benzylpiperidin-4-yl)amino]phenyl]-N-cyanocarbamimidothioate
CID 169363712
(2E)-N-(1-benzylpiperidin-4-yl)-2-cyano-2-hydroxyiminoacetamide;hydrochloride
CID 73335526
N-(1-benzylpiperidin-4-yl)-2-cyanoacetamide
CID 22689014
(3R,4R)-1-benzyl-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol
CID 156503157
1-benzyl-N-methylpiperidin-4-amine
CID 4136128
1-benzylpiperidine-4-carbothioic S-acid
CID 154705821
1-(1-benzylpiperidin-4-yl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine
CID 111826528
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
methyl 1-[N'-[2-(4-benzylpiperazin-1-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111254809
1-benzyl-5-hydroxyazepane-4-carboxylic acid
CID 83488362
2-(1-benzylpiperidin-4-yl)-3,4-dihydroisoquinolin-1-one
CID 21430540

Frequently Asked Questions

What is the IUPAC name of N'-(1-benzylpiperidin-4-yl)-N-cyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboximidamide?
The IUPAC name of N'-(1-benzylpiperidin-4-yl)-N-cyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboximidamide (CID 19887516) is N'-(1-benzylpiperidin-4-yl)-N-cyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboximidamide.
What is the SMILES notation for N'-(1-benzylpiperidin-4-yl)-N-cyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboximidamide?
The canonical SMILES for N'-(1-benzylpiperidin-4-yl)-N-cyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboximidamide is N#CN/C(=N\C1CCN(Cc2ccccc2)CC1)N1CCc2ccccc2CC1.
What is the InChIKey of N'-(1-benzylpiperidin-4-yl)-N-cyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboximidamide?
The InChIKey is NHQKSJSVKGTZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5/c25-19-26-24(29-16-10-21-8-4-5-9-22(21)11-17-29)27-23-12-14-28(15-13-23)18-20-6-2-1-3-7-20/h1-9,23H,10-18H2,(H,26,27).
What are the key properties of N'-(1-benzylpiperidin-4-yl)-N-cyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboximidamide?
N'-(1-benzylpiperidin-4-yl)-N-cyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboximidamide has a molecular weight of 387.53 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-benzylpiperidin-4-yl)-N-cyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboximidamide is sourced from PubChem (CID 19887516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).