[3-[[3-[(3-formylbenzoyl)amino]propylamino]methyl]-5-propan-2-ylphenyl] N,N-dimethylcarbamate

C24H31N3O4 — CID 143752566

IUPAC[3-[[3-[(3-formylbenzoyl)amino]propylamino]methyl]-5-propan-2-ylphenyl] N,N-dimethylcarbamate
SMILESCC(C)c1cc(CNCCCNC(=O)c2cccc(C=O)c2)cc(OC(=O)N(C)C)c1
InChIInChI=1S/C24H31N3O4/c1-17(2)21-12-19(13-22(14-21)31-24(30)27(3)4)15-25-9-6-10-26-23(29)20-8-5-7-18(11-20)16-28/h5,7-8,11-14,16-17,25H,6,9-10,15H2,1-4H3,(H,26,29)
InChIKeyUPBXCLJMNVOKKR-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.59
Rot. Bonds10

About [3-[[3-[(3-formylbenzoyl)amino]propylamino]methyl]-5-propan-2-ylphenyl] N,N-dimethylcarbamate

[3-[[3-[(3-formylbenzoyl)amino]propylamino]methyl]-5-propan-2-ylphenyl] N,N-dimethylcarbamate (PubChem CID 143752566) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is [3-[[3-[(3-formylbenzoyl)amino]propylamino]methyl]-5-propan-2-ylphenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-[[3-[(3-formylbenzoyl)amino]propylamino]methyl]-5-propan-2-ylphenyl] N,N-dimethylcarbamate
PubChem CID143752566
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name[3-[[3-[(3-formylbenzoyl)amino]propylamino]methyl]-5-propan-2-ylphenyl] N,N-dimethylcarbamate
SMILESCC(C)c1cc(CNCCCNC(=O)c2cccc(C=O)c2)cc(OC(=O)N(C)C)c1
InChIInChI=1S/C24H31N3O4/c1-17(2)21-12-19(13-22(14-21)31-24(30)27(3)4)15-25-9-6-10-26-23(29)20-8-5-7-18(11-20)16-28/h5,7-8,11-14,16-17,25H,6,9-10,15H2,1-4H3,(H,26,29)
InChIKeyUPBXCLJMNVOKKR-UHFFFAOYSA-N
XLogP3.59
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-[(3-formylbenzoyl)amino]propylamino]methyl]-5-[methyl(methylsulfinyl)amino]benzoic acid
CID 143752465
3-formyl-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 141386769
N-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene
CID 143752405
(4-formylphenyl) acetate;3-hydroxy-N-[3-(methylamino)propyl]benzamide;2-methylpropane
CID 143859688
3-N-methyl-3-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-N-[3-[(5-propan-2-yl-3-pyridinyl)methylamino]propyl]benzene-1,3-dicarboxamide
CID 143752460
acetylene;1-N-[3-[(3-amino-5-propan-2-ylphenyl)methylamino]propyl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide;toluene
CID 143752579
N-[3-[(3-ethylphenyl)methylamino]propyl]benzamide
CID 142242535
3-butan-2-yloxy-N-[3-[(3-butan-2-yloxybenzoyl)amino]propyl]benzamide
CID 17150561
3-methoxy-N-[3-[(3-methoxybenzoyl)amino]propyl]benzamide
CID 2167030
N-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene
CID 143752291
1-N-butyl-3-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide
CID 109051156
3-chloro-N-[2-(3-propan-2-ylphenoxy)ethyl]benzamide
CID 113100237

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[(3-formylbenzoyl)amino]propylamino]methyl]-5-propan-2-ylphenyl] N,N-dimethylcarbamate?
The IUPAC name of [3-[[3-[(3-formylbenzoyl)amino]propylamino]methyl]-5-propan-2-ylphenyl] N,N-dimethylcarbamate (CID 143752566) is [3-[[3-[(3-formylbenzoyl)amino]propylamino]methyl]-5-propan-2-ylphenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-[[3-[(3-formylbenzoyl)amino]propylamino]methyl]-5-propan-2-ylphenyl] N,N-dimethylcarbamate?
The canonical SMILES for [3-[[3-[(3-formylbenzoyl)amino]propylamino]methyl]-5-propan-2-ylphenyl] N,N-dimethylcarbamate is CC(C)c1cc(CNCCCNC(=O)c2cccc(C=O)c2)cc(OC(=O)N(C)C)c1.
What is the InChIKey of [3-[[3-[(3-formylbenzoyl)amino]propylamino]methyl]-5-propan-2-ylphenyl] N,N-dimethylcarbamate?
The InChIKey is UPBXCLJMNVOKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-17(2)21-12-19(13-22(14-21)31-24(30)27(3)4)15-25-9-6-10-26-23(29)20-8-5-7-18(11-20)16-28/h5,7-8,11-14,16-17,25H,6,9-10,15H2,1-4H3,(H,26,29).
What are the key properties of [3-[[3-[(3-formylbenzoyl)amino]propylamino]methyl]-5-propan-2-ylphenyl] N,N-dimethylcarbamate?
[3-[[3-[(3-formylbenzoyl)amino]propylamino]methyl]-5-propan-2-ylphenyl] N,N-dimethylcarbamate has a molecular weight of 425.53 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[(3-formylbenzoyl)amino]propylamino]methyl]-5-propan-2-ylphenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 143752566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).