3-[2-[3-[3-[4-[4-(3-aminopropoxy)benzoyl]anilino]propoxy]propoxy]ethoxy]propylcarbamic acid

C28H41N3O7 — CID 90411852

IUPAC3-[2-[3-[3-[4-[4-(3-aminopropoxy)benzoyl]anilino]propoxy]propoxy]ethoxy]propylcarbamic acid
SMILESNCCCOc1ccc(C(=O)c2ccc(NCCCOCCCOCCOCCCNC(=O)O)cc2)cc1
InChIInChI=1S/C28H41N3O7/c29-13-1-20-38-26-11-7-24(8-12-26)27(32)23-5-9-25(10-6-23)30-14-2-16-35-18-4-19-37-22-21-36-17-3-15-31-28(33)34/h5-12,30-31H,1-4,13-22,29H2,(H,33,34)
InChIKeySYOXTGBUBLAGCU-UHFFFAOYSA-N
MW531.65 g/mol
LogP3.54
Rot. Bonds22

About 3-[2-[3-[3-[4-[4-(3-aminopropoxy)benzoyl]anilino]propoxy]propoxy]ethoxy]propylcarbamic acid

3-[2-[3-[3-[4-[4-(3-aminopropoxy)benzoyl]anilino]propoxy]propoxy]ethoxy]propylcarbamic acid (PubChem CID 90411852) has the molecular formula C28H41N3O7 and a molecular weight of 531.65 g/mol. Its IUPAC name is 3-[2-[3-[3-[4-[4-(3-aminopropoxy)benzoyl]anilino]propoxy]propoxy]ethoxy]propylcarbamic acid.

Molecular Properties

Compound Name3-[2-[3-[3-[4-[4-(3-aminopropoxy)benzoyl]anilino]propoxy]propoxy]ethoxy]propylcarbamic acid
PubChem CID90411852
Molecular FormulaC28H41N3O7
Molecular Weight531.65 g/mol
Exact Mass531.29
IUPAC Name3-[2-[3-[3-[4-[4-(3-aminopropoxy)benzoyl]anilino]propoxy]propoxy]ethoxy]propylcarbamic acid
SMILESNCCCOc1ccc(C(=O)c2ccc(NCCCOCCCOCCOCCCNC(=O)O)cc2)cc1
InChIInChI=1S/C28H41N3O7/c29-13-1-20-38-26-11-7-24(8-12-26)27(32)23-5-9-25(10-6-23)30-14-2-16-35-18-4-19-37-22-21-36-17-3-15-31-28(33)34/h5-12,30-31H,1-4,13-22,29H2,(H,33,34)
InChIKeySYOXTGBUBLAGCU-UHFFFAOYSA-N
XLogP3.54
TPSA141.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-(12-anilinododecoxy)phenyl]-phenylmethanone
CID 15398969
3-(4-aminophenoxy)propylcarbamic acid
CID 22640978
4-(3-phenoxypropylamino)benzamide
CID 60678988
2-(4-carbamoylphenoxy)ethylcarbamic acid
CID 18523671
4-[3-(4-tert-butylanilino)propoxy]benzoic acid
CID 14882817
N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-4-phenyldiazenylaniline
CID 154679406
2-[4-(3-aminopropylamino)phenoxy]propanoic acid
CID 117097707
1-[4-[3-(4-fluorophenoxy)propylamino]phenyl]ethanone
CID 78820464
2-(4-acetylphenoxy)ethylcarbamic acid
CID 69331429
methyl 4-[2-(4-chloroanilino)ethoxy]benzoate
CID 15086593
aniline;3-(2-methoxyethoxy)propan-1-amine;4-N-(3-methoxypropyl)benzene-1,4-diamine
CID 154679408
2-amino-N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]acetamide
CID 123586963

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[3-[4-[4-(3-aminopropoxy)benzoyl]anilino]propoxy]propoxy]ethoxy]propylcarbamic acid?
The IUPAC name of 3-[2-[3-[3-[4-[4-(3-aminopropoxy)benzoyl]anilino]propoxy]propoxy]ethoxy]propylcarbamic acid (CID 90411852) is 3-[2-[3-[3-[4-[4-(3-aminopropoxy)benzoyl]anilino]propoxy]propoxy]ethoxy]propylcarbamic acid.
What is the SMILES notation for 3-[2-[3-[3-[4-[4-(3-aminopropoxy)benzoyl]anilino]propoxy]propoxy]ethoxy]propylcarbamic acid?
The canonical SMILES for 3-[2-[3-[3-[4-[4-(3-aminopropoxy)benzoyl]anilino]propoxy]propoxy]ethoxy]propylcarbamic acid is NCCCOc1ccc(C(=O)c2ccc(NCCCOCCCOCCOCCCNC(=O)O)cc2)cc1.
What is the InChIKey of 3-[2-[3-[3-[4-[4-(3-aminopropoxy)benzoyl]anilino]propoxy]propoxy]ethoxy]propylcarbamic acid?
The InChIKey is SYOXTGBUBLAGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O7/c29-13-1-20-38-26-11-7-24(8-12-26)27(32)23-5-9-25(10-6-23)30-14-2-16-35-18-4-19-37-22-21-36-17-3-15-31-28(33)34/h5-12,30-31H,1-4,13-22,29H2,(H,33,34).
What are the key properties of 3-[2-[3-[3-[4-[4-(3-aminopropoxy)benzoyl]anilino]propoxy]propoxy]ethoxy]propylcarbamic acid?
3-[2-[3-[3-[4-[4-(3-aminopropoxy)benzoyl]anilino]propoxy]propoxy]ethoxy]propylcarbamic acid has a molecular weight of 531.65 g/mol, XLogP of 3.54, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[3-[4-[4-(3-aminopropoxy)benzoyl]anilino]propoxy]propoxy]ethoxy]propylcarbamic acid is sourced from PubChem (CID 90411852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).