N-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-(heptan-4-ylamino)benzamide

C25H35N3O — CID 139437842

IUPACN-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-(heptan-4-ylamino)benzamide
SMILESCCCC(CCC)Nc1cccc(C(=O)NCCCN2Cc3ccccc3C2)c1
InChIInChI=1S/C25H35N3O/c1-3-9-23(10-4-2)27-24-14-7-13-20(17-24)25(29)26-15-8-16-28-18-21-11-5-6-12-22(21)19-28/h5-7,11-14,17,23,27H,3-4,8-10,15-16,18-19H2,1-2H3,(H,26,29)
InChIKeyDYVQEEJVICHIFA-UHFFFAOYSA-N
MW393.58 g/mol
LogP5.20
Rot. Bonds11

About N-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-(heptan-4-ylamino)benzamide

N-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-(heptan-4-ylamino)benzamide (PubChem CID 139437842) has the molecular formula C25H35N3O and a molecular weight of 393.58 g/mol. Its IUPAC name is N-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-(heptan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-(heptan-4-ylamino)benzamide
PubChem CID139437842
Molecular FormulaC25H35N3O
Molecular Weight393.58 g/mol
Exact Mass393.28
IUPAC NameN-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-(heptan-4-ylamino)benzamide
SMILESCCCC(CCC)Nc1cccc(C(=O)NCCCN2Cc3ccccc3C2)c1
InChIInChI=1S/C25H35N3O/c1-3-9-23(10-4-2)27-24-14-7-13-20(17-24)25(29)26-15-8-16-28-18-21-11-5-6-12-22(21)19-28/h5-7,11-14,17,23,27H,3-4,8-10,15-16,18-19H2,1-2H3,(H,26,29)
InChIKeyDYVQEEJVICHIFA-UHFFFAOYSA-N
XLogP5.20
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.58
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-iodobenzamide
CID 37095031
N-[3-(4-ethylpiperazin-1-yl)propyl]-3-(propylsulfonylamino)benzamide
CID 55660410
N-[3-(4-ethylpiperazin-1-yl)propyl]-3-(methanesulfonamido)benzamide
CID 55660415
N-[3-(1,3-dihydroisoindol-2-yl)propyl]-2-methyl-1-benzofuran-5-carboxamide
CID 16673325
N-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 26590878
3-(octan-2-ylamino)-N-propylbenzamide
CID 43676007
3-acetamido-N-(3-morpholin-4-ylpropyl)benzamide
CID 51162231
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-pentylbenzamide
CID 109055330
N-(3-piperazin-1-ylpropyl)-3-(propylsulfonylamino)benzamide;hydrochloride
CID 119393786
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3,5-dimethylanilino)benzamide
CID 58958058
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
3-methyl-N-(3-piperidin-1-ylpropyl)benzamide
CID 11543475

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-(heptan-4-ylamino)benzamide?
The IUPAC name of N-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-(heptan-4-ylamino)benzamide (CID 139437842) is N-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-(heptan-4-ylamino)benzamide.
What is the SMILES notation for N-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-(heptan-4-ylamino)benzamide?
The canonical SMILES for N-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-(heptan-4-ylamino)benzamide is CCCC(CCC)Nc1cccc(C(=O)NCCCN2Cc3ccccc3C2)c1.
What is the InChIKey of N-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-(heptan-4-ylamino)benzamide?
The InChIKey is DYVQEEJVICHIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O/c1-3-9-23(10-4-2)27-24-14-7-13-20(17-24)25(29)26-15-8-16-28-18-21-11-5-6-12-22(21)19-28/h5-7,11-14,17,23,27H,3-4,8-10,15-16,18-19H2,1-2H3,(H,26,29).
What are the key properties of N-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-(heptan-4-ylamino)benzamide?
N-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-(heptan-4-ylamino)benzamide has a molecular weight of 393.58 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-(heptan-4-ylamino)benzamide is sourced from PubChem (CID 139437842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).