N-ethyl-4-(3-methoxyphenyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide

C24H37N7O — CID 111290457

IUPACN-ethyl-4-(3-methoxyphenyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCc1nnc2n1CCCCC2)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C24H37N7O/c1-3-25-24(26-13-8-12-23-28-27-22-11-5-4-6-14-31(22)23)30-17-15-29(16-18-30)20-9-7-10-21(19-20)32-2/h7,9-10,19H,3-6,8,11-18H2,1-2H3,(H,25,26)
InChIKeyRSZDSZWJNBSZQY-UHFFFAOYSA-N
MW439.61 g/mol
LogP2.73
Rot. Bonds7

About N-ethyl-4-(3-methoxyphenyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide

N-ethyl-4-(3-methoxyphenyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide (PubChem CID 111290457) has the molecular formula C24H37N7O and a molecular weight of 439.61 g/mol. Its IUPAC name is N-ethyl-4-(3-methoxyphenyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(3-methoxyphenyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide
PubChem CID111290457
Molecular FormulaC24H37N7O
Molecular Weight439.61 g/mol
Exact Mass439.31
IUPAC NameN-ethyl-4-(3-methoxyphenyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCc1nnc2n1CCCCC2)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C24H37N7O/c1-3-25-24(26-13-8-12-23-28-27-22-11-5-4-6-14-31(22)23)30-17-15-29(16-18-30)20-9-7-10-21(19-20)32-2/h7,9-10,19H,3-6,8,11-18H2,1-2H3,(H,25,26)
InChIKeyRSZDSZWJNBSZQY-UHFFFAOYSA-N
XLogP2.73
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.61
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-ethyl-4-phenoxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 109426087
N-ethyl-4-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111321601
N-ethyl-4-[(E)-3-phenylprop-2-enyl]-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111218514
N-ethyl-3-(phenylmethoxymethyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide
CID 111527433
(3R)-N-ethyl-3-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550555
2-[4-[N-ethyl-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111412133
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111251423
N'-methyl-4-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 110961370
N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111290433
N-ethyl-N'-[3-(3-methoxyphenyl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956437
N-ethyl-4-(3-methoxyphenyl)-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111290767
N-ethyl-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290436

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(3-methoxyphenyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(3-methoxyphenyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide (CID 111290457) is N-ethyl-4-(3-methoxyphenyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(3-methoxyphenyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(3-methoxyphenyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide is CCN/C(=N\CCCc1nnc2n1CCCCC2)N1CCN(c2cccc(OC)c2)CC1.
What is the InChIKey of N-ethyl-4-(3-methoxyphenyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide?
The InChIKey is RSZDSZWJNBSZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N7O/c1-3-25-24(26-13-8-12-23-28-27-22-11-5-4-6-14-31(22)23)30-17-15-29(16-18-30)20-9-7-10-21(19-20)32-2/h7,9-10,19H,3-6,8,11-18H2,1-2H3,(H,25,26).
What are the key properties of N-ethyl-4-(3-methoxyphenyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide?
N-ethyl-4-(3-methoxyphenyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide has a molecular weight of 439.61 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(3-methoxyphenyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111290457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).