N-(8,9-dihydro-5H-benzo[7]annulen-7-ylmethyl)-4-(pyridin-2-ylamino)butanamide

C21H25N3O — CID 141039379

IUPACN-(8,9-dihydro-5H-benzo[7]annulen-7-ylmethyl)-4-(pyridin-2-ylamino)butanamide
SMILESO=C(CCCNc1ccccn1)NCC1=CCc2ccccc2CC1
InChIInChI=1S/C21H25N3O/c25-21(9-5-15-23-20-8-3-4-14-22-20)24-16-17-10-12-18-6-1-2-7-19(18)13-11-17/h1-4,6-8,10,14H,5,9,11-13,15-16H2,(H,22,23)(H,24,25)
InChIKeyCZXFEUWNGJJOLG-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.51
Rot. Bonds7

About N-(8,9-dihydro-5H-benzo[7]annulen-7-ylmethyl)-4-(pyridin-2-ylamino)butanamide

N-(8,9-dihydro-5H-benzo[7]annulen-7-ylmethyl)-4-(pyridin-2-ylamino)butanamide (PubChem CID 141039379) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is N-(8,9-dihydro-5H-benzo[7]annulen-7-ylmethyl)-4-(pyridin-2-ylamino)butanamide.

Molecular Properties

Compound NameN-(8,9-dihydro-5H-benzo[7]annulen-7-ylmethyl)-4-(pyridin-2-ylamino)butanamide
PubChem CID141039379
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC NameN-(8,9-dihydro-5H-benzo[7]annulen-7-ylmethyl)-4-(pyridin-2-ylamino)butanamide
SMILESO=C(CCCNc1ccccn1)NCC1=CCc2ccccc2CC1
InChIInChI=1S/C21H25N3O/c25-21(9-5-15-23-20-8-3-4-14-22-20)24-16-17-10-12-18-6-1-2-7-19(18)13-11-17/h1-4,6-8,10,14H,5,9,11-13,15-16H2,(H,22,23)(H,24,25)
InChIKeyCZXFEUWNGJJOLG-UHFFFAOYSA-N
XLogP3.51
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(methylamino)-N-[4-(pyridin-2-ylamino)butyl]butanamide;dihydrochloride
CID 119874666
2-[7-[[[4-oxo-4-(pyridin-2-ylamino)butanoyl]amino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
CID 22594364
5-(pyridin-2-ylamino)pentanoic acid
CID 18518151
4-[3-(pyridin-2-ylamino)propyl]cyclohexa-1,3-diene-1-carboxylic acid
CID 170232453
N,N'-dipyridin-2-ylnonane-1,9-diamine
CID 86213861
1-phenyl-3-[4-(pyridin-2-ylamino)butyl]urea
CID 51108284
N-(2-methoxyethyl)-3-(pyridin-2-ylamino)propanamide
CID 47371043
N-(3-chloropropyl)pyridin-2-amine
CID 22118637
3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
CID 10276408
sodium 3-(2-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate
CID 70010574
(E)-N-[3-(pyridin-2-ylamino)propyl]-3-quinoxalin-2-ylprop-2-enamide
CID 75533565
N-butylpyridin-2-amine
CID 14322668

Frequently Asked Questions

What is the IUPAC name of N-(8,9-dihydro-5H-benzo[7]annulen-7-ylmethyl)-4-(pyridin-2-ylamino)butanamide?
The IUPAC name of N-(8,9-dihydro-5H-benzo[7]annulen-7-ylmethyl)-4-(pyridin-2-ylamino)butanamide (CID 141039379) is N-(8,9-dihydro-5H-benzo[7]annulen-7-ylmethyl)-4-(pyridin-2-ylamino)butanamide.
What is the SMILES notation for N-(8,9-dihydro-5H-benzo[7]annulen-7-ylmethyl)-4-(pyridin-2-ylamino)butanamide?
The canonical SMILES for N-(8,9-dihydro-5H-benzo[7]annulen-7-ylmethyl)-4-(pyridin-2-ylamino)butanamide is O=C(CCCNc1ccccn1)NCC1=CCc2ccccc2CC1.
What is the InChIKey of N-(8,9-dihydro-5H-benzo[7]annulen-7-ylmethyl)-4-(pyridin-2-ylamino)butanamide?
The InChIKey is CZXFEUWNGJJOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c25-21(9-5-15-23-20-8-3-4-14-22-20)24-16-17-10-12-18-6-1-2-7-19(18)13-11-17/h1-4,6-8,10,14H,5,9,11-13,15-16H2,(H,22,23)(H,24,25).
What are the key properties of N-(8,9-dihydro-5H-benzo[7]annulen-7-ylmethyl)-4-(pyridin-2-ylamino)butanamide?
N-(8,9-dihydro-5H-benzo[7]annulen-7-ylmethyl)-4-(pyridin-2-ylamino)butanamide has a molecular weight of 335.45 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8,9-dihydro-5H-benzo[7]annulen-7-ylmethyl)-4-(pyridin-2-ylamino)butanamide is sourced from PubChem (CID 141039379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).