2-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetic acid

C22H28N4O5 — CID 70073740

IUPAC2-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetic acid
SMILESCCC(NC(C)=O)N(CC(=O)O)c1ccc(NC(=O)Nc2ccccc2C)c(OC)c1
InChIInChI=1S/C22H28N4O5/c1-5-20(23-15(3)27)26(13-21(28)29)16-10-11-18(19(12-16)31-4)25-22(30)24-17-9-7-6-8-14(17)2/h6-12,20H,5,13H2,1-4H3,(H,23,27)(H,28,29)(H2,24,25,30)
InChIKeyJGSMCXHSRMSYSO-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.41
Rot. Bonds9

About 2-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetic acid

2-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetic acid (PubChem CID 70073740) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetic acid.

Molecular Properties

Compound Name2-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetic acid
PubChem CID70073740
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name2-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetic acid
SMILESCCC(NC(C)=O)N(CC(=O)O)c1ccc(NC(=O)Nc2ccccc2C)c(OC)c1
InChIInChI=1S/C22H28N4O5/c1-5-20(23-15(3)27)26(13-21(28)29)16-10-11-18(19(12-16)31-4)25-22(30)24-17-9-7-6-8-14(17)2/h6-12,20H,5,13H2,1-4H3,(H,23,27)(H,28,29)(H2,24,25,30)
InChIKeyJGSMCXHSRMSYSO-UHFFFAOYSA-N
XLogP3.41
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]propanoic acid
CID 70087984
3-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-phenylpropanoic acid
CID 57031354
3-[[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetyl]-propylamino]propanoic acid
CID 18315254
4-[[3-acetamido-3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylamino]butanoic acid
CID 70077931
4-[[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-propylamino]-3-methylbutanoic acid
CID 54199386
4-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-methylbutanoic acid
CID 57296803
3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]piperidin-1-yl]butanoic acid
CID 54061190
3-[[2-acetamido-2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-benzylamino]propanoic acid
CID 70086994
3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-methylamino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 70088376
3-[4-[1-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]piperidin-1-yl]-3-phenylpropanoic acid
CID 54341410
3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-[(3,4-dimethoxybenzoyl)amino]propanoic acid
CID 18404567
3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-benzylamino]propanoic acid
CID 70086991

Frequently Asked Questions

What is the IUPAC name of 2-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetic acid?
The IUPAC name of 2-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetic acid (CID 70073740) is 2-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetic acid.
What is the SMILES notation for 2-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetic acid?
The canonical SMILES for 2-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetic acid is CCC(NC(C)=O)N(CC(=O)O)c1ccc(NC(=O)Nc2ccccc2C)c(OC)c1.
What is the InChIKey of 2-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetic acid?
The InChIKey is JGSMCXHSRMSYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-5-20(23-15(3)27)26(13-21(28)29)16-10-11-18(19(12-16)31-4)25-22(30)24-17-9-7-6-8-14(17)2/h6-12,20H,5,13H2,1-4H3,(H,23,27)(H,28,29)(H2,24,25,30).
What are the key properties of 2-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetic acid?
2-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetic acid has a molecular weight of 428.49 g/mol, XLogP of 3.41, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetic acid is sourced from PubChem (CID 70073740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).