2-N-(1-benzylpiperidin-4-yl)-3-N-(1-ethoxycyclopropyl)-2-N-methylpyridine-2,3-diamine

C23H32N4O — CID 10643521

IUPAC2-N-(1-benzylpiperidin-4-yl)-3-N-(1-ethoxycyclopropyl)-2-N-methylpyridine-2,3-diamine
SMILESCCOC1(Nc2cccnc2N(C)C2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C23H32N4O/c1-3-28-23(13-14-23)25-21-10-7-15-24-22(21)26(2)20-11-16-27(17-12-20)18-19-8-5-4-6-9-19/h4-10,15,20,25H,3,11-14,16-18H2,1-2H3
InChIKeyMGKQPILCIKYYAO-UHFFFAOYSA-N
MW380.54 g/mol
LogP4.12
Rot. Bonds8

About 2-N-(1-benzylpiperidin-4-yl)-3-N-(1-ethoxycyclopropyl)-2-N-methylpyridine-2,3-diamine

2-N-(1-benzylpiperidin-4-yl)-3-N-(1-ethoxycyclopropyl)-2-N-methylpyridine-2,3-diamine (PubChem CID 10643521) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is 2-N-(1-benzylpiperidin-4-yl)-3-N-(1-ethoxycyclopropyl)-2-N-methylpyridine-2,3-diamine.

Molecular Properties

Compound Name2-N-(1-benzylpiperidin-4-yl)-3-N-(1-ethoxycyclopropyl)-2-N-methylpyridine-2,3-diamine
PubChem CID10643521
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name2-N-(1-benzylpiperidin-4-yl)-3-N-(1-ethoxycyclopropyl)-2-N-methylpyridine-2,3-diamine
SMILESCCOC1(Nc2cccnc2N(C)C2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C23H32N4O/c1-3-28-23(13-14-23)25-21-10-7-15-24-22(21)26(2)20-11-16-27(17-12-20)18-19-8-5-4-6-9-19/h4-10,15,20,25H,3,11-14,16-18H2,1-2H3
InChIKeyMGKQPILCIKYYAO-UHFFFAOYSA-N
XLogP4.12
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(1-benzylpiperidin-4-yl)-methylamino]pyridine-3-carboxylate
CID 10759534
2-N-(1-benzylpiperidin-4-yl)-2-N,3-N-diethylpyridine-2,3-diamine
CID 10497248
1-benzyl-N-[1-(3-methyl-2-pyridinyl)propyl]piperidin-4-amine
CID 50979377
2-N-(1-benzylpiperidin-4-yl)-3-N-ethyl-2-N-(2-methoxyethyl)-3-N-methylpyridine-2,3-diamine
CID 67692357
2-[(1-benzylpiperidin-4-yl)-methylamino]phenol
CID 57245914
(3R)-1-benzyl-N-methyl-N-(pyrimidin-2-ylmethyl)pyrrolidin-3-amine
CID 129335856
N-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-N-methylpyridin-2-amine
CID 155976215
N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(2-oxopyrimidin-1-yl)acetamide
CID 70754540
1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 158999305
1-benzyl-4-[methyl(sulfinato)amino]piperidine
CID 59098116
(1S)-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]ethanol
CID 114055774
1-benzyl-N,N-dicyclopropylpiperidin-4-amine
CID 11097616

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-benzylpiperidin-4-yl)-3-N-(1-ethoxycyclopropyl)-2-N-methylpyridine-2,3-diamine?
The IUPAC name of 2-N-(1-benzylpiperidin-4-yl)-3-N-(1-ethoxycyclopropyl)-2-N-methylpyridine-2,3-diamine (CID 10643521) is 2-N-(1-benzylpiperidin-4-yl)-3-N-(1-ethoxycyclopropyl)-2-N-methylpyridine-2,3-diamine.
What is the SMILES notation for 2-N-(1-benzylpiperidin-4-yl)-3-N-(1-ethoxycyclopropyl)-2-N-methylpyridine-2,3-diamine?
The canonical SMILES for 2-N-(1-benzylpiperidin-4-yl)-3-N-(1-ethoxycyclopropyl)-2-N-methylpyridine-2,3-diamine is CCOC1(Nc2cccnc2N(C)C2CCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of 2-N-(1-benzylpiperidin-4-yl)-3-N-(1-ethoxycyclopropyl)-2-N-methylpyridine-2,3-diamine?
The InChIKey is MGKQPILCIKYYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O/c1-3-28-23(13-14-23)25-21-10-7-15-24-22(21)26(2)20-11-16-27(17-12-20)18-19-8-5-4-6-9-19/h4-10,15,20,25H,3,11-14,16-18H2,1-2H3.
What are the key properties of 2-N-(1-benzylpiperidin-4-yl)-3-N-(1-ethoxycyclopropyl)-2-N-methylpyridine-2,3-diamine?
2-N-(1-benzylpiperidin-4-yl)-3-N-(1-ethoxycyclopropyl)-2-N-methylpyridine-2,3-diamine has a molecular weight of 380.54 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-benzylpiperidin-4-yl)-3-N-(1-ethoxycyclopropyl)-2-N-methylpyridine-2,3-diamine is sourced from PubChem (CID 10643521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).