5-amino-N-[5-[(5-amino-2-butoxybenzoyl)amino]-2,4-dioctoxyphenyl]-2-butoxybenzamide

C44H66N4O6 — CID 102030458

IUPAC5-amino-N-[5-[(5-amino-2-butoxybenzoyl)amino]-2,4-dioctoxyphenyl]-2-butoxybenzamide
SMILESCCCCCCCCOc1cc(OCCCCCCCC)c(NC(=O)c2cc(N)ccc2OCCCC)cc1NC(=O)c1cc(N)ccc1OCCCC
InChIInChI=1S/C44H66N4O6/c1-5-9-13-15-17-19-27-53-41-32-42(54-28-20-18-16-14-10-6-2)38(48-44(50)36-30-34(46)22-24-40(36)52-26-12-8-4)31-37(41)47-43(49)35-29-33(45)21-23-39(35)51-25-11-7-3/h21-24,29-32H,5-20,25-28,45-46H2,1-4H3,(H,47,49)(H,48,50)
InChIKeyLDGJQDNXBGQBKN-UHFFFAOYSA-N
MW747.03 g/mol
LogP11.19
Rot. Bonds28

About 5-amino-N-[5-[(5-amino-2-butoxybenzoyl)amino]-2,4-dioctoxyphenyl]-2-butoxybenzamide

5-amino-N-[5-[(5-amino-2-butoxybenzoyl)amino]-2,4-dioctoxyphenyl]-2-butoxybenzamide (PubChem CID 102030458) has the molecular formula C44H66N4O6 and a molecular weight of 747.03 g/mol. Its IUPAC name is 5-amino-N-[5-[(5-amino-2-butoxybenzoyl)amino]-2,4-dioctoxyphenyl]-2-butoxybenzamide.

Molecular Properties

Compound Name5-amino-N-[5-[(5-amino-2-butoxybenzoyl)amino]-2,4-dioctoxyphenyl]-2-butoxybenzamide
PubChem CID102030458
Molecular FormulaC44H66N4O6
Molecular Weight747.03 g/mol
Exact Mass746.50
IUPAC Name5-amino-N-[5-[(5-amino-2-butoxybenzoyl)amino]-2,4-dioctoxyphenyl]-2-butoxybenzamide
SMILESCCCCCCCCOc1cc(OCCCCCCCC)c(NC(=O)c2cc(N)ccc2OCCCC)cc1NC(=O)c1cc(N)ccc1OCCCC
InChIInChI=1S/C44H66N4O6/c1-5-9-13-15-17-19-27-53-41-32-42(54-28-20-18-16-14-10-6-2)38(48-44(50)36-30-34(46)22-24-40(36)52-26-12-8-4)31-37(41)47-43(49)35-29-33(45)21-23-39(35)51-25-11-7-3/h21-24,29-32H,5-20,25-28,45-46H2,1-4H3,(H,47,49)(H,48,50)
InChIKeyLDGJQDNXBGQBKN-UHFFFAOYSA-N
XLogP11.19
TPSA147.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.03
LogP ≤ 511.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-amino-N-[5-[(5-amino-2-butoxybenzoyl)amino]-2,4-dioctoxyphenyl]-2-butoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-amino-2-heptoxybenzoate
CID 61306699
1-(5-amino-2-octoxyphenyl)ethanone
CID 26223
5-ethynyl-N-[5-[(5-ethynyl-2-octoxybenzoyl)amino]-2,4-dimethoxyphenyl]-2-octoxybenzamide
CID 101351649
5-amino-2-butoxybenzamide
CID 61305277
5-amino-2-butoxybenzoate
CID 23167453
5-amino-N-[(2S)-1-amino-1-oxohexan-2-yl]-2-hexoxybenzamide
CID 89176474
4-amino-2-nonoxybenzoic acid
CID 106954713
5-bromo-N-[4-[(5-bromo-2-hexoxybenzoyl)amino]phenyl]-2-hexoxybenzamide
CID 17344071
5-amino-N-butyl-2-ethoxybenzamide
CID 28689998
5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide
CID 17350069
2-[(4,5-dimethyl-2-tetradecoxyphenyl)carbamoyl]benzoic acid
CID 51000555
N-(2,5-dioctoxyphenyl)-3-hydroxynaphthalene-2-carboxamide
CID 71417500

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-[(5-amino-2-butoxybenzoyl)amino]-2,4-dioctoxyphenyl]-2-butoxybenzamide?
The IUPAC name of 5-amino-N-[5-[(5-amino-2-butoxybenzoyl)amino]-2,4-dioctoxyphenyl]-2-butoxybenzamide (CID 102030458) is 5-amino-N-[5-[(5-amino-2-butoxybenzoyl)amino]-2,4-dioctoxyphenyl]-2-butoxybenzamide.
What is the SMILES notation for 5-amino-N-[5-[(5-amino-2-butoxybenzoyl)amino]-2,4-dioctoxyphenyl]-2-butoxybenzamide?
The canonical SMILES for 5-amino-N-[5-[(5-amino-2-butoxybenzoyl)amino]-2,4-dioctoxyphenyl]-2-butoxybenzamide is CCCCCCCCOc1cc(OCCCCCCCC)c(NC(=O)c2cc(N)ccc2OCCCC)cc1NC(=O)c1cc(N)ccc1OCCCC.
What is the InChIKey of 5-amino-N-[5-[(5-amino-2-butoxybenzoyl)amino]-2,4-dioctoxyphenyl]-2-butoxybenzamide?
The InChIKey is LDGJQDNXBGQBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66N4O6/c1-5-9-13-15-17-19-27-53-41-32-42(54-28-20-18-16-14-10-6-2)38(48-44(50)36-30-34(46)22-24-40(36)52-26-12-8-4)31-37(41)47-43(49)35-29-33(45)21-23-39(35)51-25-11-7-3/h21-24,29-32H,5-20,25-28,45-46H2,1-4H3,(H,47,49)(H,48,50).
What are the key properties of 5-amino-N-[5-[(5-amino-2-butoxybenzoyl)amino]-2,4-dioctoxyphenyl]-2-butoxybenzamide?
5-amino-N-[5-[(5-amino-2-butoxybenzoyl)amino]-2,4-dioctoxyphenyl]-2-butoxybenzamide has a molecular weight of 747.03 g/mol, XLogP of 11.19, 28 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[5-[(5-amino-2-butoxybenzoyl)amino]-2,4-dioctoxyphenyl]-2-butoxybenzamide is sourced from PubChem (CID 102030458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).