[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]methanone

C26H34ClN5O2 — CID 21306782

IUPAC[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]methanone
SMILESCCO/N=C(/c1ccc(Cl)cc1)C1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1
InChIInChI=1S/C26H34ClN5O2/c1-2-34-30-25(20-3-5-23(27)6-4-20)21-10-15-32(16-11-21)26(33)22-8-13-31(14-9-22)18-19-7-12-29-24(28)17-19/h3-7,12,17,21-22H,2,8-11,13-16,18H2,1H3,(H2,28,29)/b30-25-
InChIKeyBIOBNUNNQANFRC-JVCXMKTPSA-N
MW484.04 g/mol
LogP4.21
Rot. Bonds7

About [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]methanone

[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]methanone (PubChem CID 21306782) has the molecular formula C26H34ClN5O2 and a molecular weight of 484.04 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]methanone
PubChem CID21306782
Molecular FormulaC26H34ClN5O2
Molecular Weight484.04 g/mol
Exact Mass483.24
IUPAC Name[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]methanone
SMILESCCO/N=C(/c1ccc(Cl)cc1)C1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1
InChIInChI=1S/C26H34ClN5O2/c1-2-34-30-25(20-3-5-23(27)6-4-20)21-10-15-32(16-11-21)26(33)22-8-13-31(14-9-22)18-19-7-12-29-24(28)17-19/h3-7,12,17,21-22H,2,8-11,13-16,18H2,1H3,(H2,28,29)/b30-25-
InChIKeyBIOBNUNNQANFRC-JVCXMKTPSA-N
XLogP4.21
TPSA84.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.04
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-ethoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone
CID 21306788
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[N-methoxy-C-(4-methylphenyl)carbonimidoyl]piperidin-1-yl]methanone
CID 145470599
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-propoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone
CID 10161945
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(N-methoxy-C-thiophen-3-ylcarbonimidoyl)piperidin-1-yl]methanone
CID 59275029
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-N-methoxy-C-pyrazin-2-ylcarbonimidoyl]piperidin-1-yl]methanone
CID 10296831
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chlorophenyl)-(cyclopropylmethoxy)methyl]piperidin-1-yl]methanone
CID 58793940
[4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]methanone
CID 89125704
[4-[(E)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;[4-[(Z)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;methyl (E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate;methyl (Z)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate
CID 159367523
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[C-pyridin-2-yl-N-(2,2,2-trifluoroethoxy)carbonimidoyl]piperidin-1-yl]methanone
CID 72642300
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(N-propan-2-yloxy-C-pyridin-2-ylcarbonimidoyl)piperidin-1-yl]methanone
CID 59275079
2-[[(4-chlorophenyl)-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methylidene]amino]oxy-1-morpholin-4-ylethanone
CID 59275091
6-[C-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-N-methoxycarbonimidoyl]-1H-pyridin-2-one
CID 59275109

Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]methanone?
The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]methanone (CID 21306782) is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]methanone?
The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]methanone is CCO/N=C(/c1ccc(Cl)cc1)C1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1.
What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]methanone?
The InChIKey is BIOBNUNNQANFRC-JVCXMKTPSA-N. The full InChI is InChI=1S/C26H34ClN5O2/c1-2-34-30-25(20-3-5-23(27)6-4-20)21-10-15-32(16-11-21)26(33)22-8-13-31(14-9-22)18-19-7-12-29-24(28)17-19/h3-7,12,17,21-22H,2,8-11,13-16,18H2,1H3,(H2,28,29)/b30-25-.
What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]methanone?
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]methanone has a molecular weight of 484.04 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]methanone is sourced from PubChem (CID 21306782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).