N-[4-(3-aminopropylcarbamoyl)phenyl]-3,5-ditert-butylbenzamide

C25H35N3O2 — CID 134135004

IUPACN-[4-(3-aminopropylcarbamoyl)phenyl]-3,5-ditert-butylbenzamide
SMILESCC(C)(C)c1cc(C(=O)Nc2ccc(C(=O)NCCCN)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C25H35N3O2/c1-24(2,3)19-14-18(15-20(16-19)25(4,5)6)23(30)28-21-10-8-17(9-11-21)22(29)27-13-7-12-26/h8-11,14-16H,7,12-13,26H2,1-6H3,(H,27,29)(H,28,30)
InChIKeyQOBOQUVGFGMMER-UHFFFAOYSA-N
MW409.57 g/mol
LogP4.61
Rot. Bonds6

About N-[4-(3-aminopropylcarbamoyl)phenyl]-3,5-ditert-butylbenzamide

N-[4-(3-aminopropylcarbamoyl)phenyl]-3,5-ditert-butylbenzamide (PubChem CID 134135004) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is N-[4-(3-aminopropylcarbamoyl)phenyl]-3,5-ditert-butylbenzamide.

Molecular Properties

Compound NameN-[4-(3-aminopropylcarbamoyl)phenyl]-3,5-ditert-butylbenzamide
PubChem CID134135004
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC NameN-[4-(3-aminopropylcarbamoyl)phenyl]-3,5-ditert-butylbenzamide
SMILESCC(C)(C)c1cc(C(=O)Nc2ccc(C(=O)NCCCN)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C25H35N3O2/c1-24(2,3)19-14-18(15-20(16-19)25(4,5)6)23(30)28-21-10-8-17(9-11-21)22(29)27-13-7-12-26/h8-11,14-16H,7,12-13,26H2,1-6H3,(H,27,29)(H,28,30)
InChIKeyQOBOQUVGFGMMER-UHFFFAOYSA-N
XLogP4.61
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-ditert-butyl-N-(4-sulfamoylphenyl)benzamide
CID 2322744
4-tert-butyl-N-[6-[(4-tert-butylbenzoyl)amino]hexyl]benzamide
CID 3415356
N-(3-aminopropyl)-4-(tert-butylsulfamoyl)benzamide
CID 119405530
1-N,4-N-bis[4-(propylcarbamoyl)phenyl]benzene-1,4-dicarboxamide
CID 17219360
4-N-(3-aminopropyl)benzene-1,4-dicarboxamide
CID 11053215
5-[[4-[4-(3-aminopropylamino)butylcarbamoyl]benzoyl]amino]-2-hydroxybenzoic acid
CID 78333493
1-N-butyl-4-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109043732
4-tert-butyl-N-(4-carbamoylphenyl)benzamide
CID 3252757
4-N-(4-chlorophenyl)-1-N-(3-methoxypropyl)benzene-1,4-dicarboxamide
CID 109045341
5-N-(4-tert-butylphenyl)-3-N-propylpyridine-3,5-dicarboxamide
CID 109101242
N-(3-aminopropyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108796599
N,N'-bis[4-[(4-tert-butylbenzoyl)amino]phenyl]pentanediamide
CID 17235324

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminopropylcarbamoyl)phenyl]-3,5-ditert-butylbenzamide?
The IUPAC name of N-[4-(3-aminopropylcarbamoyl)phenyl]-3,5-ditert-butylbenzamide (CID 134135004) is N-[4-(3-aminopropylcarbamoyl)phenyl]-3,5-ditert-butylbenzamide.
What is the SMILES notation for N-[4-(3-aminopropylcarbamoyl)phenyl]-3,5-ditert-butylbenzamide?
The canonical SMILES for N-[4-(3-aminopropylcarbamoyl)phenyl]-3,5-ditert-butylbenzamide is CC(C)(C)c1cc(C(=O)Nc2ccc(C(=O)NCCCN)cc2)cc(C(C)(C)C)c1.
What is the InChIKey of N-[4-(3-aminopropylcarbamoyl)phenyl]-3,5-ditert-butylbenzamide?
The InChIKey is QOBOQUVGFGMMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-24(2,3)19-14-18(15-20(16-19)25(4,5)6)23(30)28-21-10-8-17(9-11-21)22(29)27-13-7-12-26/h8-11,14-16H,7,12-13,26H2,1-6H3,(H,27,29)(H,28,30).
What are the key properties of N-[4-(3-aminopropylcarbamoyl)phenyl]-3,5-ditert-butylbenzamide?
N-[4-(3-aminopropylcarbamoyl)phenyl]-3,5-ditert-butylbenzamide has a molecular weight of 409.57 g/mol, XLogP of 4.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminopropylcarbamoyl)phenyl]-3,5-ditert-butylbenzamide is sourced from PubChem (CID 134135004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).