N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-3-(propanoylamino)benzamide

C22H28N4O3 — CID 6736148

IUPACN-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-3-(propanoylamino)benzamide
SMILESCCC(=O)Nc1cccc(C(=O)NN=Cc2ccc(OCCCN(C)C)cc2)c1
InChIInChI=1S/C22H28N4O3/c1-4-21(27)24-19-8-5-7-18(15-19)22(28)25-23-16-17-9-11-20(12-10-17)29-14-6-13-26(2)3/h5,7-12,15-16H,4,6,13-14H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyIEYWQAOEUQFXPR-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.13
Rot. Bonds10

About N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-3-(propanoylamino)benzamide

N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-3-(propanoylamino)benzamide (PubChem CID 6736148) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-3-(propanoylamino)benzamide.

Molecular Properties

Compound NameN-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-3-(propanoylamino)benzamide
PubChem CID6736148
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-3-(propanoylamino)benzamide
SMILESCCC(=O)Nc1cccc(C(=O)NN=Cc2ccc(OCCCN(C)C)cc2)c1
InChIInChI=1S/C22H28N4O3/c1-4-21(27)24-19-8-5-7-18(15-19)22(28)25-23-16-17-9-11-20(12-10-17)29-14-6-13-26(2)3/h5,7-12,15-16H,4,6,13-14H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyIEYWQAOEUQFXPR-UHFFFAOYSA-N
XLogP3.13
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[3-[[(E)-(4-pentoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 6876593
N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-4-(trifluoromethyl)benzamide
CID 6736164
3-fluoro-N-[(4-heptoxyphenyl)methylideneamino]benzamide
CID 3886255
N-[(E)-(2,6-difluorophenyl)methylideneamino]-3-(propanoylamino)benzamide
CID 45109562
N-(3-bromophenyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]pentanediamide
CID 126157759
N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126256973
N-[3-[3-(dimethylamino)propoxy]phenyl]-4-(methylamino)butanamide
CID 119885809
N-[(E)-(4-ethoxyphenyl)methylideneamino]-3-iodobenzamide
CID 5332284
3-(heptanoylamino)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 45109011
3-nitro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide
CID 7676203
4-propoxy-N-[(E)-(4-propoxyphenyl)methylideneamino]benzamide
CID 133169717
N-[(E)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126326713

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-3-(propanoylamino)benzamide?
The IUPAC name of N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-3-(propanoylamino)benzamide (CID 6736148) is N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-3-(propanoylamino)benzamide.
What is the SMILES notation for N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-3-(propanoylamino)benzamide?
The canonical SMILES for N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-3-(propanoylamino)benzamide is CCC(=O)Nc1cccc(C(=O)NN=Cc2ccc(OCCCN(C)C)cc2)c1.
What is the InChIKey of N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-3-(propanoylamino)benzamide?
The InChIKey is IEYWQAOEUQFXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-4-21(27)24-19-8-5-7-18(15-19)22(28)25-23-16-17-9-11-20(12-10-17)29-14-6-13-26(2)3/h5,7-12,15-16H,4,6,13-14H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-3-(propanoylamino)benzamide?
N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-3-(propanoylamino)benzamide has a molecular weight of 396.49 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-3-(propanoylamino)benzamide is sourced from PubChem (CID 6736148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).