2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxypropanenitrile

C28H30N4O — CID 18334430

IUPAC2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxypropanenitrile
SMILESCc1ccc2/c(=N/OC(C)C#N)c3ccccc3n(CCCNCc3ccccc3)c2c1C
InChIInChI=1S/C28H30N4O/c1-20-14-15-25-27(31-33-21(2)18-29)24-12-7-8-13-26(24)32(28(25)22(20)3)17-9-16-30-19-23-10-5-4-6-11-23/h4-8,10-15,21,30H,9,16-17,19H2,1-3H3/b31-27+
InChIKeyLNWUZQHGUOMRSS-TVKQRKNISA-N
MW438.58 g/mol
LogP5.34
Rot. Bonds8

About 2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxypropanenitrile

2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxypropanenitrile (PubChem CID 18334430) has the molecular formula C28H30N4O and a molecular weight of 438.58 g/mol. Its IUPAC name is 2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxypropanenitrile.

Molecular Properties

Compound Name2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxypropanenitrile
PubChem CID18334430
Molecular FormulaC28H30N4O
Molecular Weight438.58 g/mol
Exact Mass438.24
IUPAC Name2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxypropanenitrile
SMILESCc1ccc2/c(=N/OC(C)C#N)c3ccccc3n(CCCNCc3ccccc3)c2c1C
InChIInChI=1S/C28H30N4O/c1-20-14-15-25-27(31-33-21(2)18-29)24-12-7-8-13-26(24)32(28(25)22(20)3)17-9-16-30-19-23-10-5-4-6-11-23/h4-8,10-15,21,30H,9,16-17,19H2,1-3H3/b31-27+
InChIKeyLNWUZQHGUOMRSS-TVKQRKNISA-N
XLogP5.34
TPSA62.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-benzyl-3-(9-ethoxyimino-3,4-dimethylacridin-10-yl)propan-1-amine
CID 72592940
2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxybutanoic acid;methane
CID 172951890
3-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxy-N,N-dimethylpropanamide;methane
CID 172928514
2-[(E)-[10-(3-aminopropyl)-3,4-dimethylacridin-9-ylidene]amino]oxypropanoic acid
CID 18334425
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-[10-(3-aminopropyl)-9-methoxyimino-5,6-dimethylacridin-1-yl]acetic acid
CID 59906557
N-[(1,3-dimethylindol-2-yl)methyl]-1-phenylmethanamine
CID 107234543
4-[3-[[3-(2-methylbenzimidazol-1-yl)propylamino]methyl]phenoxy]butanenitrile
CID 119108804
N-benzyl-3-carbazol-9-yl-2-methylpropan-1-amine
CID 100978353
N-benzyl-2-(2,3,6-trimethylphenoxy)ethanamine
CID 39368491
10-(3-aminopropyl)-3,4-dimethylacridin-9-one;(Z)-but-2-enedioic acid
CID 56972172

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxypropanenitrile?
The IUPAC name of 2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxypropanenitrile (CID 18334430) is 2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxypropanenitrile.
What is the SMILES notation for 2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxypropanenitrile?
The canonical SMILES for 2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxypropanenitrile is Cc1ccc2/c(=N/OC(C)C#N)c3ccccc3n(CCCNCc3ccccc3)c2c1C.
What is the InChIKey of 2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxypropanenitrile?
The InChIKey is LNWUZQHGUOMRSS-TVKQRKNISA-N. The full InChI is InChI=1S/C28H30N4O/c1-20-14-15-25-27(31-33-21(2)18-29)24-12-7-8-13-26(24)32(28(25)22(20)3)17-9-16-30-19-23-10-5-4-6-11-23/h4-8,10-15,21,30H,9,16-17,19H2,1-3H3/b31-27+.
What are the key properties of 2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxypropanenitrile?
2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxypropanenitrile has a molecular weight of 438.58 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[10-[3-(benzylamino)propyl]-3,4-dimethylacridin-9-ylidene]amino]oxypropanenitrile is sourced from PubChem (CID 18334430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).