N-benzyl-3-(9-ethoxyimino-3,4-dimethylacridin-10-yl)propan-1-amine

C27H31N3O — CID 72592940

IUPACN-benzyl-3-(9-ethoxyimino-3,4-dimethylacridin-10-yl)propan-1-amine
SMILESCCON=c1c2ccccc2n(CCCNCc2ccccc2)c2c(C)c(C)ccc12
InChIInChI=1S/C27H31N3O/c1-4-31-29-26-23-13-8-9-14-25(23)30(27-21(3)20(2)15-16-24(26)27)18-10-17-28-19-22-11-6-5-7-12-22/h5-9,11-16,28H,4,10,17-19H2,1-3H3
InChIKeyZCDOXUFMFCDMMY-UHFFFAOYSA-N
MW413.57 g/mol
LogP5.44
Rot. Bonds8

About N-benzyl-3-(9-ethoxyimino-3,4-dimethylacridin-10-yl)propan-1-amine

N-benzyl-3-(9-ethoxyimino-3,4-dimethylacridin-10-yl)propan-1-amine (PubChem CID 72592940) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is N-benzyl-3-(9-ethoxyimino-3,4-dimethylacridin-10-yl)propan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-(9-ethoxyimino-3,4-dimethylacridin-10-yl)propan-1-amine
PubChem CID72592940
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC NameN-benzyl-3-(9-ethoxyimino-3,4-dimethylacridin-10-yl)propan-1-amine
SMILESCCON=c1c2ccccc2n(CCCNCc2ccccc2)c2c(C)c(C)ccc12
InChIInChI=1S/C27H31N3O/c1-4-31-29-26-23-13-8-9-14-25(23)30(27-21(3)20(2)15-16-24(26)27)18-10-17-28-19-22-11-6-5-7-12-22/h5-9,11-16,28H,4,10,17-19H2,1-3H3
InChIKeyZCDOXUFMFCDMMY-UHFFFAOYSA-N
XLogP5.44
TPSA38.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxy-N,N-dimethylpropanamide;methane
CID 172928514
2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxypropanenitrile
CID 18334430
2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxybutanoic acid;methane
CID 172951890
3-[(9E)-9-ethoxyimino-3,4-dimethylacridin-10-yl]-N-(1-phenylethyl)propan-1-amine
CID 18334577
3-[[10-(2-aminoethyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid
CID 73430428
2-[(E)-[10-(3-aminopropyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid
CID 18334425
N-[(1,3-dimethylindol-2-yl)methyl]-1-phenylmethanamine
CID 107234543
2-[10-(3-aminopropyl)-9-methoxyimino-5,6-dimethylacridin-1-yl]acetic acid
CID 59906557
N-benzyl-2-(2,3,6-trimethylphenoxy)ethanamine
CID 39368491
N-benzyl-3-(9-prop-2-enylcarbazol-2-yl)oxypropan-1-amine
CID 118138016
10-(3-aminopropyl)-3,4-dimethylacridin-9-one;(Z)-but-2-enedioic acid
CID 56972172
1-[3-(benzylamino)propyl]-3-prop-1-en-2-ylbenzimidazol-2-one
CID 102058706

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(9-ethoxyimino-3,4-dimethylacridin-10-yl)propan-1-amine?
The IUPAC name of N-benzyl-3-(9-ethoxyimino-3,4-dimethylacridin-10-yl)propan-1-amine (CID 72592940) is N-benzyl-3-(9-ethoxyimino-3,4-dimethylacridin-10-yl)propan-1-amine.
What is the SMILES notation for N-benzyl-3-(9-ethoxyimino-3,4-dimethylacridin-10-yl)propan-1-amine?
The canonical SMILES for N-benzyl-3-(9-ethoxyimino-3,4-dimethylacridin-10-yl)propan-1-amine is CCON=c1c2ccccc2n(CCCNCc2ccccc2)c2c(C)c(C)ccc12.
What is the InChIKey of N-benzyl-3-(9-ethoxyimino-3,4-dimethylacridin-10-yl)propan-1-amine?
The InChIKey is ZCDOXUFMFCDMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O/c1-4-31-29-26-23-13-8-9-14-25(23)30(27-21(3)20(2)15-16-24(26)27)18-10-17-28-19-22-11-6-5-7-12-22/h5-9,11-16,28H,4,10,17-19H2,1-3H3.
What are the key properties of N-benzyl-3-(9-ethoxyimino-3,4-dimethylacridin-10-yl)propan-1-amine?
N-benzyl-3-(9-ethoxyimino-3,4-dimethylacridin-10-yl)propan-1-amine has a molecular weight of 413.57 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(9-ethoxyimino-3,4-dimethylacridin-10-yl)propan-1-amine is sourced from PubChem (CID 72592940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).