N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-propan-2-yloxyphenyl)butanediamide

C22H28N4O4 — CID 90828737

IUPACN-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-propan-2-yloxyphenyl)butanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)N(CCO)c2ccccc2OC(C)C)cc1
InChIInChI=1S/C22H28N4O4/c1-15(2)30-19-6-4-3-5-18(19)26(13-14-27)21(29)12-11-20(28)25-17-9-7-16(8-10-17)22(23)24/h3-10,15,27H,11-14H2,1-2H3,(H3,23,24)(H,25,28)
InChIKeyGFIZDJIPGSUBSZ-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.50
Rot. Bonds10

About N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-propan-2-yloxyphenyl)butanediamide

N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-propan-2-yloxyphenyl)butanediamide (PubChem CID 90828737) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-propan-2-yloxyphenyl)butanediamide.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-propan-2-yloxyphenyl)butanediamide
PubChem CID90828737
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC NameN-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-propan-2-yloxyphenyl)butanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)N(CCO)c2ccccc2OC(C)C)cc1
InChIInChI=1S/C22H28N4O4/c1-15(2)30-19-6-4-3-5-18(19)26(13-14-27)21(29)12-11-20(28)25-17-9-7-16(8-10-17)22(23)24/h3-10,15,27H,11-14H2,1-2H3,(H3,23,24)(H,25,28)
InChIKeyGFIZDJIPGSUBSZ-UHFFFAOYSA-N
XLogP2.50
TPSA128.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-carbamimidoylphenyl)-N'-[4-[(2-cyclopropylacetyl)amino]phenyl]-N'-(2-hydroxyethyl)butanediamide
CID 70224818
3-(N-acetyl-2-propan-2-yloxyanilino)-N-(4-propan-2-yloxyphenyl)propanamide
CID 113129788
3-(N-acetyl-2-propan-2-yloxyanilino)-N-(4-ethoxyphenyl)propanamide
CID 113129785
N-(4-carbamimidoylphenyl)-N'-(3,3-dimethyl-2,2-dioxo-1H-2,1-benzothiazol-5-yl)-N'-(2-hydroxyethyl)butanediamide
CID 90685408
3-(N-acetyl-2-propan-2-yloxyanilino)-N-(4-tert-butylphenyl)propanamide
CID 113129770
N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-oxo-3H-1,3-benzoxazol-6-yl)butanediamide
CID 91238810
N,N'-bis(4-carbamimidoylphenyl)pentanediamide;dihydrochloride
CID 15954191
N,N'-bis(4-carbamimidoylphenyl)dodecanediamide
CID 46883527
2-(N-acetyl-2-propan-2-yloxyanilino)-N-(4-propan-2-yloxyphenyl)acetamide
CID 113174308
3-(N-acetyl-2-ethoxyanilino)-N-(4-propan-2-yloxyphenyl)propanamide
CID 113129331
3-(N-acetyl-2-propan-2-yloxyanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 113129799
N-(4-carbamimidoylphenyl)-N'-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-N'-(2-hydroxyethyl)butanediamide
CID 90725074

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-propan-2-yloxyphenyl)butanediamide?
The IUPAC name of N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-propan-2-yloxyphenyl)butanediamide (CID 90828737) is N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-propan-2-yloxyphenyl)butanediamide.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-propan-2-yloxyphenyl)butanediamide?
The canonical SMILES for N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-propan-2-yloxyphenyl)butanediamide is [H]/N=C(\N)c1ccc(NC(=O)CCC(=O)N(CCO)c2ccccc2OC(C)C)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-propan-2-yloxyphenyl)butanediamide?
The InChIKey is GFIZDJIPGSUBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-15(2)30-19-6-4-3-5-18(19)26(13-14-27)21(29)12-11-20(28)25-17-9-7-16(8-10-17)22(23)24/h3-10,15,27H,11-14H2,1-2H3,(H3,23,24)(H,25,28).
What are the key properties of N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-propan-2-yloxyphenyl)butanediamide?
N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-propan-2-yloxyphenyl)butanediamide has a molecular weight of 412.49 g/mol, XLogP of 2.50, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-propan-2-yloxyphenyl)butanediamide is sourced from PubChem (CID 90828737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).