(5E)-N'-butyl-5-methyl-N-prop-1-en-2-yl-1,2,3,4,7,8-hexahydroazocine-6-carboximidamide

C16H29N3 — CID 145481650

IUPAC(5E)-N'-butyl-5-methyl-N-prop-1-en-2-yl-1,2,3,4,7,8-hexahydroazocine-6-carboximidamide
SMILESC=C(C)NC(=N\CCCC)/C1=C(\C)CCCNCC1
InChIInChI=1S/C16H29N3/c1-5-6-11-18-16(19-13(2)3)15-9-12-17-10-7-8-14(15)4/h17H,2,5-12H2,1,3-4H3,(H,18,19)/b15-14+
InChIKeyAAHILVMFLCYQCE-CCEZHUSRSA-N
MW263.43 g/mol
LogP3.40
Rot. Bonds5

About (5E)-N'-butyl-5-methyl-N-prop-1-en-2-yl-1,2,3,4,7,8-hexahydroazocine-6-carboximidamide

(5E)-N'-butyl-5-methyl-N-prop-1-en-2-yl-1,2,3,4,7,8-hexahydroazocine-6-carboximidamide (PubChem CID 145481650) has the molecular formula C16H29N3 and a molecular weight of 263.43 g/mol. Its IUPAC name is (5E)-N'-butyl-5-methyl-N-prop-1-en-2-yl-1,2,3,4,7,8-hexahydroazocine-6-carboximidamide.

Molecular Properties

Compound Name(5E)-N'-butyl-5-methyl-N-prop-1-en-2-yl-1,2,3,4,7,8-hexahydroazocine-6-carboximidamide
PubChem CID145481650
Molecular FormulaC16H29N3
Molecular Weight263.43 g/mol
Exact Mass263.24
IUPAC Name(5E)-N'-butyl-5-methyl-N-prop-1-en-2-yl-1,2,3,4,7,8-hexahydroazocine-6-carboximidamide
SMILESC=C(C)NC(=N\CCCC)/C1=C(\C)CCCNCC1
InChIInChI=1S/C16H29N3/c1-5-6-11-18-16(19-13(2)3)15-9-12-17-10-7-8-14(15)4/h17H,2,5-12H2,1,3-4H3,(H,18,19)/b15-14+
InChIKeyAAHILVMFLCYQCE-CCEZHUSRSA-N
XLogP3.40
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3S,4E,6Z)-3-(but-1-en-2-ylamino)-N-[(3Z,7Z)-deca-3,7-dien-2-yl]-N',4-dimethylnona-4,6-dienimidamide
CID 134270356
(3E)-3-(aminomethylidene)-6-methyl-2-pentylimino-1,4-dihydropyridin-4-amine
CID 137247912
5-methylidene-N-prop-1-en-2-yl-3,4-dihydro-2H-pyridin-6-amine
CID 142943192
ethane;3-(3,4,6,9-tetrahydro-2H-pyrido[2,3-b]azepin-8-yl)propan-1-amine
CID 143997703
(2Z,5Z)-N'-[(3Z,5Z)-6-amino-2-methylidenehexa-3,5-dienyl]-2-(1-aminoprop-2-enylidene)-3,4-dimethylidene-N-prop-1-en-2-ylocta-5,7-dienimidamide
CID 144148744
(Z)-3-amino-N-methyl-5-methylidene-2-(N'-methyl-N-propan-2-ylcarbamimidoyl)hept-2-enimidoyl bromide
CID 144528709
N-[(E)-but-2-en-2-yl]-N'-ethyl-2-[2-(ethylamino)ethyl]-3-methylbut-2-enimidamide;(2Z,4E)-4,5-diethylocta-2,4-diene
CID 145481642
(5E)-N'-butyl-5-methyl-N-prop-1-en-2-yl-1,2,3,4,7,8-hexahydroazocine-6-carboximidamide;ethane;1-ethylsulfanylpropane
CID 145481649
5-methyl-N-pent-1-en-2-yl-2,3-dihydropyridin-6-amine
CID 146416395
(5Z)-N-ethyl-5-ethylidene-3,4-dihydro-2H-pyridin-6-amine
CID 153562310
2-amino-N'-cyclopropyl-N-prop-1-en-2-ylcyclopentene-1-carboximidamide
CID 163898136
(7E)-N-but-1-en-2-yl-7-ethylidene-3,4,5,6-tetrahydro-2H-azocin-8-amine
CID 164103271

Frequently Asked Questions

What is the IUPAC name of (5E)-N'-butyl-5-methyl-N-prop-1-en-2-yl-1,2,3,4,7,8-hexahydroazocine-6-carboximidamide?
The IUPAC name of (5E)-N'-butyl-5-methyl-N-prop-1-en-2-yl-1,2,3,4,7,8-hexahydroazocine-6-carboximidamide (CID 145481650) is (5E)-N'-butyl-5-methyl-N-prop-1-en-2-yl-1,2,3,4,7,8-hexahydroazocine-6-carboximidamide.
What is the SMILES notation for (5E)-N'-butyl-5-methyl-N-prop-1-en-2-yl-1,2,3,4,7,8-hexahydroazocine-6-carboximidamide?
The canonical SMILES for (5E)-N'-butyl-5-methyl-N-prop-1-en-2-yl-1,2,3,4,7,8-hexahydroazocine-6-carboximidamide is C=C(C)NC(=N\CCCC)/C1=C(\C)CCCNCC1.
What is the InChIKey of (5E)-N'-butyl-5-methyl-N-prop-1-en-2-yl-1,2,3,4,7,8-hexahydroazocine-6-carboximidamide?
The InChIKey is AAHILVMFLCYQCE-CCEZHUSRSA-N. The full InChI is InChI=1S/C16H29N3/c1-5-6-11-18-16(19-13(2)3)15-9-12-17-10-7-8-14(15)4/h17H,2,5-12H2,1,3-4H3,(H,18,19)/b15-14+.
What are the key properties of (5E)-N'-butyl-5-methyl-N-prop-1-en-2-yl-1,2,3,4,7,8-hexahydroazocine-6-carboximidamide?
(5E)-N'-butyl-5-methyl-N-prop-1-en-2-yl-1,2,3,4,7,8-hexahydroazocine-6-carboximidamide has a molecular weight of 263.43 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-N'-butyl-5-methyl-N-prop-1-en-2-yl-1,2,3,4,7,8-hexahydroazocine-6-carboximidamide is sourced from PubChem (CID 145481650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).