N,N-diethyl-1-[(2-phenylquinolin-4-yl)methyl]piperidin-4-amine;N,N-diethylpiperidin-4-amine;2-phenylquinoline-4-carbaldehyde

C50H62N6O — CID 157056408

IUPACN,N-diethyl-1-[(2-phenylquinolin-4-yl)methyl]piperidin-4-amine;N,N-diethylpiperidin-4-amine;2-phenylquinoline-4-carbaldehyde
SMILESCCN(CC)C1CCN(Cc2cc(-c3ccccc3)nc3ccccc23)CC1.CCN(CC)C1CCNCC1.O=Cc1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C25H31N3.C16H11NO.C9H20N2/c1-3-28(4-2)22-14-16-27(17-15-22)19-21-18-25(20-10-6-5-7-11-20)26-24-13-9-8-12-23(21)24;18-11-13-10-16(12-6-2-1-3-7-12)17-15-9-5-4-8-14(13)15;1-3-11(4-2)9-5-7-10-8-6-9/h5-13,18,22H,3-4,14-17,19H2,1-2H3;1-11H;9-10H,3-8H2,1-2H3
InChIKeyAAUQWKQXEWQWMN-UHFFFAOYSA-N
MW763.09 g/mol
LogP10.00
Rot. Bonds11

About N,N-diethyl-1-[(2-phenylquinolin-4-yl)methyl]piperidin-4-amine;N,N-diethylpiperidin-4-amine;2-phenylquinoline-4-carbaldehyde

N,N-diethyl-1-[(2-phenylquinolin-4-yl)methyl]piperidin-4-amine;N,N-diethylpiperidin-4-amine;2-phenylquinoline-4-carbaldehyde (PubChem CID 157056408) has the molecular formula C50H62N6O and a molecular weight of 763.09 g/mol. Its IUPAC name is N,N-diethyl-1-[(2-phenylquinolin-4-yl)methyl]piperidin-4-amine;N,N-diethylpiperidin-4-amine;2-phenylquinoline-4-carbaldehyde.

Molecular Properties

Compound NameN,N-diethyl-1-[(2-phenylquinolin-4-yl)methyl]piperidin-4-amine;N,N-diethylpiperidin-4-amine;2-phenylquinoline-4-carbaldehyde
PubChem CID157056408
Molecular FormulaC50H62N6O
Molecular Weight763.09 g/mol
Exact Mass762.50
IUPAC NameN,N-diethyl-1-[(2-phenylquinolin-4-yl)methyl]piperidin-4-amine;N,N-diethylpiperidin-4-amine;2-phenylquinoline-4-carbaldehyde
SMILESCCN(CC)C1CCN(Cc2cc(-c3ccccc3)nc3ccccc23)CC1.CCN(CC)C1CCNCC1.O=Cc1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C25H31N3.C16H11NO.C9H20N2/c1-3-28(4-2)22-14-16-27(17-15-22)19-21-18-25(20-10-6-5-7-11-20)26-24-13-9-8-12-23(21)24;18-11-13-10-16(12-6-2-1-3-7-12)17-15-9-5-4-8-14(13)15;1-3-11(4-2)9-5-7-10-8-6-9/h5-13,18,22H,3-4,14-17,19H2,1-2H3;1-11H;9-10H,3-8H2,1-2H3
InChIKeyAAUQWKQXEWQWMN-UHFFFAOYSA-N
XLogP10.00
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.09
LogP ≤ 510.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-[(2-phenylquinolin-4-yl)methyl]piperidin-4-amine;N,N-diethylpiperidin-4-amine;2-phenylquinoline-4-carbaldehyde?
The IUPAC name of N,N-diethyl-1-[(2-phenylquinolin-4-yl)methyl]piperidin-4-amine;N,N-diethylpiperidin-4-amine;2-phenylquinoline-4-carbaldehyde (CID 157056408) is N,N-diethyl-1-[(2-phenylquinolin-4-yl)methyl]piperidin-4-amine;N,N-diethylpiperidin-4-amine;2-phenylquinoline-4-carbaldehyde.
What is the SMILES notation for N,N-diethyl-1-[(2-phenylquinolin-4-yl)methyl]piperidin-4-amine;N,N-diethylpiperidin-4-amine;2-phenylquinoline-4-carbaldehyde?
The canonical SMILES for N,N-diethyl-1-[(2-phenylquinolin-4-yl)methyl]piperidin-4-amine;N,N-diethylpiperidin-4-amine;2-phenylquinoline-4-carbaldehyde is CCN(CC)C1CCN(Cc2cc(-c3ccccc3)nc3ccccc23)CC1.CCN(CC)C1CCNCC1.O=Cc1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of N,N-diethyl-1-[(2-phenylquinolin-4-yl)methyl]piperidin-4-amine;N,N-diethylpiperidin-4-amine;2-phenylquinoline-4-carbaldehyde?
The InChIKey is AAUQWKQXEWQWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3.C16H11NO.C9H20N2/c1-3-28(4-2)22-14-16-27(17-15-22)19-21-18-25(20-10-6-5-7-11-20)26-24-13-9-8-12-23(21)24;18-11-13-10-16(12-6-2-1-3-7-12)17-15-9-5-4-8-14(13)15;1-3-11(4-2)9-5-7-10-8-6-9/h5-13,18,22H,3-4,14-17,19H2,1-2H3;1-11H;9-10H,3-8H2,1-2H3.
What are the key properties of N,N-diethyl-1-[(2-phenylquinolin-4-yl)methyl]piperidin-4-amine;N,N-diethylpiperidin-4-amine;2-phenylquinoline-4-carbaldehyde?
N,N-diethyl-1-[(2-phenylquinolin-4-yl)methyl]piperidin-4-amine;N,N-diethylpiperidin-4-amine;2-phenylquinoline-4-carbaldehyde has a molecular weight of 763.09 g/mol, XLogP of 10.00, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-[(2-phenylquinolin-4-yl)methyl]piperidin-4-amine;N,N-diethylpiperidin-4-amine;2-phenylquinoline-4-carbaldehyde is sourced from PubChem (CID 157056408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).