N-methyl-3-methylidene-4-piperidin-1-yl-2,4-dihydro-1H-azepin-7-imine

C13H21N3 — CID 177223318

IUPACN-methyl-3-methylidene-4-piperidin-1-yl-2,4-dihydro-1H-azepin-7-imine
SMILESC=C1CN/C(=N/C)C=CC1N1CCCCC1
InChIInChI=1S/C13H21N3/c1-11-10-15-13(14-2)7-6-12(11)16-8-4-3-5-9-16/h6-7,12H,1,3-5,8-10H2,2H3,(H,14,15)
InChIKeySQRLYTLHDCVMMJ-UHFFFAOYSA-N
MW219.33 g/mol
LogP1.58
Rot. Bonds1

About N-methyl-3-methylidene-4-piperidin-1-yl-2,4-dihydro-1H-azepin-7-imine

N-methyl-3-methylidene-4-piperidin-1-yl-2,4-dihydro-1H-azepin-7-imine (PubChem CID 177223318) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is N-methyl-3-methylidene-4-piperidin-1-yl-2,4-dihydro-1H-azepin-7-imine.

Molecular Properties

Compound NameN-methyl-3-methylidene-4-piperidin-1-yl-2,4-dihydro-1H-azepin-7-imine
PubChem CID177223318
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC NameN-methyl-3-methylidene-4-piperidin-1-yl-2,4-dihydro-1H-azepin-7-imine
SMILESC=C1CN/C(=N/C)C=CC1N1CCCCC1
InChIInChI=1S/C13H21N3/c1-11-10-15-13(14-2)7-6-12(11)16-8-4-3-5-9-16/h6-7,12H,1,3-5,8-10H2,2H3,(H,14,15)
InChIKeySQRLYTLHDCVMMJ-UHFFFAOYSA-N
XLogP1.58
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-2,3,4,8-tetrahydro-1H-pyrido[2,3-b]azepine
CID 91251223
1-(C-but-1-enyl-N-methylcarbonimidoyl)piperidin-4-amine
CID 91487969
6-methyl-4,5,6,7-tetrahydro-2H-pyrrolo[2,3-b]pyridine
CID 123158436
5-methyl-N-(4-methylhex-1-en-3-yl)-2-azabicyclo[4.1.0]hepta-2,4-dien-3-amine
CID 123861376
N-[cyclohexa-1,4-dien-1-yl-[4-(methylamino)piperidin-1-yl]methylidene]methanimidamide
CID 123982802
(2Z)-N'-methyl-N-(piperidin-3-ylmethyl)-3-propan-2-ylpenta-2,4-dienimidamide
CID 139435348
3-cyclohepta-1,3,6-trien-1-yl-N'-(C-ethyl-N-piperidin-4-ylcarbonimidoyl)propanimidamide
CID 142910010
(3Z)-N-methyl-3-prop-2-enylidenepiperidin-2-imine;propane
CID 143201854
2-(2-Methylprop-2-enyl)-6-piperidin-1-yl-2,3-dihydropyridine
CID 143976494
(3Z)-N-methyl-3-[(2E)-penta-2,4-dienylidene]piperidin-2-imine
CID 144497135
1-(2-chloro-4H-azepin-7-yl)piperidin-4-amine
CID 146593505
N-(1-methylpiperidin-4-yl)-2,3-dihydropyridin-6-amine
CID 147429113

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-methylidene-4-piperidin-1-yl-2,4-dihydro-1H-azepin-7-imine?
The IUPAC name of N-methyl-3-methylidene-4-piperidin-1-yl-2,4-dihydro-1H-azepin-7-imine (CID 177223318) is N-methyl-3-methylidene-4-piperidin-1-yl-2,4-dihydro-1H-azepin-7-imine.
What is the SMILES notation for N-methyl-3-methylidene-4-piperidin-1-yl-2,4-dihydro-1H-azepin-7-imine?
The canonical SMILES for N-methyl-3-methylidene-4-piperidin-1-yl-2,4-dihydro-1H-azepin-7-imine is C=C1CN/C(=N/C)C=CC1N1CCCCC1.
What is the InChIKey of N-methyl-3-methylidene-4-piperidin-1-yl-2,4-dihydro-1H-azepin-7-imine?
The InChIKey is SQRLYTLHDCVMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-11-10-15-13(14-2)7-6-12(11)16-8-4-3-5-9-16/h6-7,12H,1,3-5,8-10H2,2H3,(H,14,15).
What are the key properties of N-methyl-3-methylidene-4-piperidin-1-yl-2,4-dihydro-1H-azepin-7-imine?
N-methyl-3-methylidene-4-piperidin-1-yl-2,4-dihydro-1H-azepin-7-imine has a molecular weight of 219.33 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-methylidene-4-piperidin-1-yl-2,4-dihydro-1H-azepin-7-imine is sourced from PubChem (CID 177223318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).