2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-butoxybenzoate

C30H39N3O4 — CID 10188384

IUPAC2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-butoxybenzoate
SMILESCCCCOc1cc(C(=O)OCCN(CC)CC)ccc1NC(=O)[C@H](N)Cc1ccc2ccccc2c1
InChIInChI=1S/C30H39N3O4/c1-4-7-17-36-28-21-25(30(35)37-18-16-33(5-2)6-3)14-15-27(28)32-29(34)26(31)20-22-12-13-23-10-8-9-11-24(23)19-22/h8-15,19,21,26H,4-7,16-18,20,31H2,1-3H3,(H,32,34)/t26-/m1/s1
InChIKeyTWTFYZVOMVJLGE-AREMUKBSSA-N
MW505.66 g/mol
LogP5.03
Rot. Bonds14

About 2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-butoxybenzoate

2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-butoxybenzoate (PubChem CID 10188384) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-butoxybenzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-butoxybenzoate
PubChem CID10188384
Molecular FormulaC30H39N3O4
Molecular Weight505.66 g/mol
Exact Mass505.29
IUPAC Name2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-butoxybenzoate
SMILESCCCCOc1cc(C(=O)OCCN(CC)CC)ccc1NC(=O)[C@H](N)Cc1ccc2ccccc2c1
InChIInChI=1S/C30H39N3O4/c1-4-7-17-36-28-21-25(30(35)37-18-16-33(5-2)6-3)14-15-27(28)32-29(34)26(31)20-22-12-13-23-10-8-9-11-24(23)19-22/h8-15,19,21,26H,4-7,16-18,20,31H2,1-3H3,(H,32,34)/t26-/m1/s1
InChIKeyTWTFYZVOMVJLGE-AREMUKBSSA-N
XLogP5.03
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-butoxybenzoate with MolForge

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Related Compounds

2-(diethylamino)ethyl 4-[[(2R)-2-(benzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-butoxybenzoate
CID 10283083
2-(diethylamino)ethyl 3-butoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]benzoate
CID 21035562
2-(diethylamino)ethyl 3-butoxy-4-[[(2R)-2-(methanesulfonamido)-3-[4-[(3Z)-2-methylidenehexa-3,5-dienoxy]phenyl]propanoyl]amino]benzoate
CID 142099681
2-(diethylamino)ethyl 4-butoxy-3-ethoxybenzoate
CID 23423702
2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate
CID 142099691
2-(diethylamino)ethyl 4-(butylamino)-3-methoxybenzoate
CID 177300575
2-amino-N-[2-butoxy-4-[2-(diethylamino)ethoxy]phenyl]-3-(oxan-4-yl)propanamide;dihydrochloride
CID 10185775
octyl 2-amino-3-naphthalen-2-ylpropanoate
CID 166069428
(2S)-2-[[4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid
CID 70688000
tert-butyl carbamate;2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate
CID 142099696
butyl (2S)-2-acetamido-3-naphthalen-2-ylpropanoate
CID 102138109
butyl 2-methyl-3-naphthalen-2-ylpropanoate
CID 102047735

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-butoxybenzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-butoxybenzoate (CID 10188384) is 2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-butoxybenzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-butoxybenzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-butoxybenzoate is CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1NC(=O)[C@H](N)Cc1ccc2ccccc2c1.
What is the InChIKey of 2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-butoxybenzoate?
The InChIKey is TWTFYZVOMVJLGE-AREMUKBSSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-4-7-17-36-28-21-25(30(35)37-18-16-33(5-2)6-3)14-15-27(28)32-29(34)26(31)20-22-12-13-23-10-8-9-11-24(23)19-22/h8-15,19,21,26H,4-7,16-18,20,31H2,1-3H3,(H,32,34)/t26-/m1/s1.
What are the key properties of 2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-butoxybenzoate?
2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-butoxybenzoate has a molecular weight of 505.66 g/mol, XLogP of 5.03, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-butoxybenzoate is sourced from PubChem (CID 10188384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).