2-[4-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide

C23H37N7O — CID 111984993

IUPAC2-[4-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide
SMILESC/N=C(/NCc1ccnc(N2CCCCCC2)c1)N1CCN(CC(=O)NC2CC2)CC1
InChIInChI=1S/C23H37N7O/c1-24-23(30-14-12-28(13-15-30)18-22(31)27-20-6-7-20)26-17-19-8-9-25-21(16-19)29-10-4-2-3-5-11-29/h8-9,16,20H,2-7,10-15,17-18H2,1H3,(H,24,26)(H,27,31)
InChIKeyFMBAYQOIFKHZIA-UHFFFAOYSA-N
MW427.60 g/mol
LogP1.43
Rot. Bonds6

About 2-[4-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide

2-[4-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide (PubChem CID 111984993) has the molecular formula C23H37N7O and a molecular weight of 427.60 g/mol. Its IUPAC name is 2-[4-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[4-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide
PubChem CID111984993
Molecular FormulaC23H37N7O
Molecular Weight427.60 g/mol
Exact Mass427.31
IUPAC Name2-[4-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide
SMILESC/N=C(/NCc1ccnc(N2CCCCCC2)c1)N1CCN(CC(=O)NC2CC2)CC1
InChIInChI=1S/C23H37N7O/c1-24-23(30-14-12-28(13-15-30)18-22(31)27-20-6-7-20)26-17-19-8-9-25-21(16-19)29-10-4-2-3-5-11-29/h8-9,16,20H,2-7,10-15,17-18H2,1H3,(H,24,26)(H,27,31)
InChIKeyFMBAYQOIFKHZIA-UHFFFAOYSA-N
XLogP1.43
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111208128
N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442861
N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221687
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide
CID 111984605
1-cyclohexyl-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110959200
N'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111221689
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111984955
ethyl 4-[[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111765844
tert-butyl N-[1-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111994140
4-(2,5-difluorophenyl)-N'-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 109451577
2-[[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111767665
4-(3-methoxyphenyl)-N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111291287

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide?
The IUPAC name of 2-[4-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide (CID 111984993) is 2-[4-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[4-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[4-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide is C/N=C(/NCc1ccnc(N2CCCCCC2)c1)N1CCN(CC(=O)NC2CC2)CC1.
What is the InChIKey of 2-[4-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide?
The InChIKey is FMBAYQOIFKHZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7O/c1-24-23(30-14-12-28(13-15-30)18-22(31)27-20-6-7-20)26-17-19-8-9-25-21(16-19)29-10-4-2-3-5-11-29/h8-9,16,20H,2-7,10-15,17-18H2,1H3,(H,24,26)(H,27,31).
What are the key properties of 2-[4-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide?
2-[4-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide has a molecular weight of 427.60 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide is sourced from PubChem (CID 111984993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).