3-[(4-aminocyclohexyl)-methylamino]-5-[6-[(dimethylamino)methyl]-3-pyridinyl]-2-methylbenzaldehyde

C23H32N4O — CID 126761583

IUPAC3-[(4-aminocyclohexyl)-methylamino]-5-[6-[(dimethylamino)methyl]-3-pyridinyl]-2-methylbenzaldehyde
SMILESCc1c(C=O)cc(-c2ccc(CN(C)C)nc2)cc1N(C)C1CCC(N)CC1
InChIInChI=1S/C23H32N4O/c1-16-19(15-28)11-18(17-5-8-21(25-13-17)14-26(2)3)12-23(16)27(4)22-9-6-20(24)7-10-22/h5,8,11-13,15,20,22H,6-7,9-10,14,24H2,1-4H3
InChIKeyGJKMUGNDOJYVRX-UHFFFAOYSA-N
MW380.54 g/mol
LogP3.64
Rot. Bonds6

About 3-[(4-aminocyclohexyl)-methylamino]-5-[6-[(dimethylamino)methyl]-3-pyridinyl]-2-methylbenzaldehyde

3-[(4-aminocyclohexyl)-methylamino]-5-[6-[(dimethylamino)methyl]-3-pyridinyl]-2-methylbenzaldehyde (PubChem CID 126761583) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is 3-[(4-aminocyclohexyl)-methylamino]-5-[6-[(dimethylamino)methyl]-3-pyridinyl]-2-methylbenzaldehyde.

Molecular Properties

Compound Name3-[(4-aminocyclohexyl)-methylamino]-5-[6-[(dimethylamino)methyl]-3-pyridinyl]-2-methylbenzaldehyde
PubChem CID126761583
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name3-[(4-aminocyclohexyl)-methylamino]-5-[6-[(dimethylamino)methyl]-3-pyridinyl]-2-methylbenzaldehyde
SMILESCc1c(C=O)cc(-c2ccc(CN(C)C)nc2)cc1N(C)C1CCC(N)CC1
InChIInChI=1S/C23H32N4O/c1-16-19(15-28)11-18(17-5-8-21(25-13-17)14-26(2)3)12-23(16)27(4)22-9-6-20(24)7-10-22/h5,8,11-13,15,20,22H,6-7,9-10,14,24H2,1-4H3
InChIKeyGJKMUGNDOJYVRX-UHFFFAOYSA-N
XLogP3.64
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminocyclohexyl)-methylamino]-5-[6-[(dimethylamino)methyl]-3-pyridinyl]-2-methylbenzaldehyde?
The IUPAC name of 3-[(4-aminocyclohexyl)-methylamino]-5-[6-[(dimethylamino)methyl]-3-pyridinyl]-2-methylbenzaldehyde (CID 126761583) is 3-[(4-aminocyclohexyl)-methylamino]-5-[6-[(dimethylamino)methyl]-3-pyridinyl]-2-methylbenzaldehyde.
What is the SMILES notation for 3-[(4-aminocyclohexyl)-methylamino]-5-[6-[(dimethylamino)methyl]-3-pyridinyl]-2-methylbenzaldehyde?
The canonical SMILES for 3-[(4-aminocyclohexyl)-methylamino]-5-[6-[(dimethylamino)methyl]-3-pyridinyl]-2-methylbenzaldehyde is Cc1c(C=O)cc(-c2ccc(CN(C)C)nc2)cc1N(C)C1CCC(N)CC1.
What is the InChIKey of 3-[(4-aminocyclohexyl)-methylamino]-5-[6-[(dimethylamino)methyl]-3-pyridinyl]-2-methylbenzaldehyde?
The InChIKey is GJKMUGNDOJYVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O/c1-16-19(15-28)11-18(17-5-8-21(25-13-17)14-26(2)3)12-23(16)27(4)22-9-6-20(24)7-10-22/h5,8,11-13,15,20,22H,6-7,9-10,14,24H2,1-4H3.
What are the key properties of 3-[(4-aminocyclohexyl)-methylamino]-5-[6-[(dimethylamino)methyl]-3-pyridinyl]-2-methylbenzaldehyde?
3-[(4-aminocyclohexyl)-methylamino]-5-[6-[(dimethylamino)methyl]-3-pyridinyl]-2-methylbenzaldehyde has a molecular weight of 380.54 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminocyclohexyl)-methylamino]-5-[6-[(dimethylamino)methyl]-3-pyridinyl]-2-methylbenzaldehyde is sourced from PubChem (CID 126761583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).