2-[(4-aminobutylamino)-hydroxymethyl]-N-butyl-8-phenylmethoxyoctanamide

C24H43N3O3 — CID 142044556

IUPAC2-[(4-aminobutylamino)-hydroxymethyl]-N-butyl-8-phenylmethoxyoctanamide
SMILESCCCCNC(=O)C(CCCCCCOCc1ccccc1)C(O)NCCCCN
InChIInChI=1S/C24H43N3O3/c1-2-3-17-26-23(28)22(24(29)27-18-11-10-16-25)15-9-4-5-12-19-30-20-21-13-7-6-8-14-21/h6-8,13-14,22,24,27,29H,2-5,9-12,15-20,25H2,1H3,(H,26,28)
InChIKeyBVFAOQWZLYZQGK-UHFFFAOYSA-N
MW421.63 g/mol
LogP3.33
Rot. Bonds19

About 2-[(4-aminobutylamino)-hydroxymethyl]-N-butyl-8-phenylmethoxyoctanamide

2-[(4-aminobutylamino)-hydroxymethyl]-N-butyl-8-phenylmethoxyoctanamide (PubChem CID 142044556) has the molecular formula C24H43N3O3 and a molecular weight of 421.63 g/mol. Its IUPAC name is 2-[(4-aminobutylamino)-hydroxymethyl]-N-butyl-8-phenylmethoxyoctanamide.

Molecular Properties

Compound Name2-[(4-aminobutylamino)-hydroxymethyl]-N-butyl-8-phenylmethoxyoctanamide
PubChem CID142044556
Molecular FormulaC24H43N3O3
Molecular Weight421.63 g/mol
Exact Mass421.33
IUPAC Name2-[(4-aminobutylamino)-hydroxymethyl]-N-butyl-8-phenylmethoxyoctanamide
SMILESCCCCNC(=O)C(CCCCCCOCc1ccccc1)C(O)NCCCCN
InChIInChI=1S/C24H43N3O3/c1-2-3-17-26-23(28)22(24(29)27-18-11-10-16-25)15-9-4-5-12-19-30-20-21-13-7-6-8-14-21/h6-8,13-14,22,24,27,29H,2-5,9-12,15-20,25H2,1H3,(H,26,28)
InChIKeyBVFAOQWZLYZQGK-UHFFFAOYSA-N
XLogP3.33
TPSA96.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.63
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

butyl N-[5-[2-(2-phenylmethoxyethoxy)ethoxy]pentyl]carbamate
CID 156757449
(2S)-6-amino-2-(benzylamino)-N-decylhexanamide
CID 134231394
ethyl 2-hydroxy-6-phenylmethoxyhexanoate
CID 141379360
(5S)-11-phenylmethoxyundecan-5-ol
CID 25187883
ethyl 2-(5-aminopentylamino)-4-phenylbutanoate
CID 70340285
3-amino-2-methyl-N-(3-phenylmethoxypropyl)propanamide
CID 62670890
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
benzyl 6-(2,6-diaminohexanoylamino)hexanoate
CID 123609901
(2S)-6-amino-2-(benzylamino)-N-(2,3-diheptoxypropyl)hexanamide;dihydrochloride
CID 134231468
benzyl N-[(2S)-6-amino-1-[[(2S)-6-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-1-[[(2S)-1-(octylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamate;dihydrochloride
CID 57398227
4-amino-N-(4-phenylmethoxybutyl)pentanamide;hydrochloride
CID 120561833
(2S)-2,6-diamino-N-[2-[2-[(2R)-2-hydroxy-3-phenylmethoxypropoxy]ethoxy]ethyl]hexanamide
CID 139468187

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminobutylamino)-hydroxymethyl]-N-butyl-8-phenylmethoxyoctanamide?
The IUPAC name of 2-[(4-aminobutylamino)-hydroxymethyl]-N-butyl-8-phenylmethoxyoctanamide (CID 142044556) is 2-[(4-aminobutylamino)-hydroxymethyl]-N-butyl-8-phenylmethoxyoctanamide.
What is the SMILES notation for 2-[(4-aminobutylamino)-hydroxymethyl]-N-butyl-8-phenylmethoxyoctanamide?
The canonical SMILES for 2-[(4-aminobutylamino)-hydroxymethyl]-N-butyl-8-phenylmethoxyoctanamide is CCCCNC(=O)C(CCCCCCOCc1ccccc1)C(O)NCCCCN.
What is the InChIKey of 2-[(4-aminobutylamino)-hydroxymethyl]-N-butyl-8-phenylmethoxyoctanamide?
The InChIKey is BVFAOQWZLYZQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N3O3/c1-2-3-17-26-23(28)22(24(29)27-18-11-10-16-25)15-9-4-5-12-19-30-20-21-13-7-6-8-14-21/h6-8,13-14,22,24,27,29H,2-5,9-12,15-20,25H2,1H3,(H,26,28).
What are the key properties of 2-[(4-aminobutylamino)-hydroxymethyl]-N-butyl-8-phenylmethoxyoctanamide?
2-[(4-aminobutylamino)-hydroxymethyl]-N-butyl-8-phenylmethoxyoctanamide has a molecular weight of 421.63 g/mol, XLogP of 3.33, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminobutylamino)-hydroxymethyl]-N-butyl-8-phenylmethoxyoctanamide is sourced from PubChem (CID 142044556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).