2-[[4-(cyclopropyliminomethyl)-2-pyridinyl]methylamino]-1-(4-methylpiperazin-1-yl)ethanone

C17H25N5O — CID 90375995

IUPAC2-[[4-(cyclopropyliminomethyl)-2-pyridinyl]methylamino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CNCc2cc(/C=N/C3CC3)ccn2)CC1
InChIInChI=1S/C17H25N5O/c1-21-6-8-22(9-7-21)17(23)13-18-12-16-10-14(4-5-19-16)11-20-15-2-3-15/h4-5,10-11,15,18H,2-3,6-9,12-13H2,1H3/b20-11+
InChIKeyPPXPZPJQEAJHRN-RGVLZGJSSA-N
MW315.42 g/mol
LogP0.53
Rot. Bonds6

About 2-[[4-(cyclopropyliminomethyl)-2-pyridinyl]methylamino]-1-(4-methylpiperazin-1-yl)ethanone

2-[[4-(cyclopropyliminomethyl)-2-pyridinyl]methylamino]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 90375995) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-[[4-(cyclopropyliminomethyl)-2-pyridinyl]methylamino]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-(cyclopropyliminomethyl)-2-pyridinyl]methylamino]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID90375995
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name2-[[4-(cyclopropyliminomethyl)-2-pyridinyl]methylamino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CNCc2cc(/C=N/C3CC3)ccn2)CC1
InChIInChI=1S/C17H25N5O/c1-21-6-8-22(9-7-21)17(23)13-18-12-16-10-14(4-5-19-16)11-20-15-2-3-15/h4-5,10-11,15,18H,2-3,6-9,12-13H2,1H3/b20-11+
InChIKeyPPXPZPJQEAJHRN-RGVLZGJSSA-N
XLogP0.53
TPSA60.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]methyl]pyridine-4-carbaldehyde
CID 78427354
N-(2-cyanoethyl)-2-[[4-(cyclopropyliminomethyl)-2-pyridinyl]methylamino]-N-ethylacetamide
CID 90374932
2-[[(1-methylpiperidin-4-yl)methylamino]methyl]pyridine-4-carbaldehyde
CID 78427356
N-[[4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]acetamide
CID 112530383
2-[(2-methoxy-3-pyridinyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone
CID 60858022
2-[(3-methylphenyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone
CID 60903513
2-[[4-[(2-methylcyclopropyl)iminomethyl]-2-pyridinyl]methylamino]propanamide
CID 122461053
3-(4-methylpiperazin-1-yl)-3-oxo-N-(pyridin-2-ylmethyl)propanamide
CID 108944337
1-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylamino]ethanone
CID 62316930
1-[(4-methanimidoyl-2-pyridinyl)methylamino]propan-2-one
CID 144690147
2-[(6-methoxynaphthalen-2-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone
CID 56799660
1-(4-methylpiperazin-1-yl)-2-[2-(2-methylpyrazol-3-yl)ethylamino]ethanone
CID 103006184

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyclopropyliminomethyl)-2-pyridinyl]methylamino]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[4-(cyclopropyliminomethyl)-2-pyridinyl]methylamino]-1-(4-methylpiperazin-1-yl)ethanone (CID 90375995) is 2-[[4-(cyclopropyliminomethyl)-2-pyridinyl]methylamino]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[4-(cyclopropyliminomethyl)-2-pyridinyl]methylamino]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[4-(cyclopropyliminomethyl)-2-pyridinyl]methylamino]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CNCc2cc(/C=N/C3CC3)ccn2)CC1.
What is the InChIKey of 2-[[4-(cyclopropyliminomethyl)-2-pyridinyl]methylamino]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is PPXPZPJQEAJHRN-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H25N5O/c1-21-6-8-22(9-7-21)17(23)13-18-12-16-10-14(4-5-19-16)11-20-15-2-3-15/h4-5,10-11,15,18H,2-3,6-9,12-13H2,1H3/b20-11+.
What are the key properties of 2-[[4-(cyclopropyliminomethyl)-2-pyridinyl]methylamino]-1-(4-methylpiperazin-1-yl)ethanone?
2-[[4-(cyclopropyliminomethyl)-2-pyridinyl]methylamino]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 315.42 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyclopropyliminomethyl)-2-pyridinyl]methylamino]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 90375995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).