N-[[3-[[[amino-(1-hydroxypropan-2-ylcarbamoylamino)methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide

C28H33N5O3 — CID 20755761

IUPACN-[[3-[[[amino-(1-hydroxypropan-2-ylcarbamoylamino)methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide
SMILESCC(CO)NC(=O)N/C(N)=N/Cc1cccc(CNC(=O)C(Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C28H33N5O3/c1-20(19-34)32-28(36)33-27(29)31-18-23-12-8-11-22(15-23)17-30-26(35)25(24-13-6-3-7-14-24)16-21-9-4-2-5-10-21/h2-15,20,25,34H,16-19H2,1H3,(H,30,35)(H4,29,31,32,33,36)
InChIKeyHCSVBQJKWHFDOV-UHFFFAOYSA-N
MW487.60 g/mol
LogP2.82
Rot. Bonds10

About N-[[3-[[[amino-(1-hydroxypropan-2-ylcarbamoylamino)methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide

N-[[3-[[[amino-(1-hydroxypropan-2-ylcarbamoylamino)methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide (PubChem CID 20755761) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is N-[[3-[[[amino-(1-hydroxypropan-2-ylcarbamoylamino)methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide.

Molecular Properties

Compound NameN-[[3-[[[amino-(1-hydroxypropan-2-ylcarbamoylamino)methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide
PubChem CID20755761
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC NameN-[[3-[[[amino-(1-hydroxypropan-2-ylcarbamoylamino)methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide
SMILESCC(CO)NC(=O)N/C(N)=N/Cc1cccc(CNC(=O)C(Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C28H33N5O3/c1-20(19-34)32-28(36)33-27(29)31-18-23-12-8-11-22(15-23)17-30-26(35)25(24-13-6-3-7-14-24)16-21-9-4-2-5-10-21/h2-15,20,25,34H,16-19H2,1H3,(H,30,35)(H4,29,31,32,33,36)
InChIKeyHCSVBQJKWHFDOV-UHFFFAOYSA-N
XLogP2.82
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 52.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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-[[3-[[[amino-[[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]carbamoylamino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide
CID 20755803
1-benzyl-3-[(2R)-1-hydroxypropan-2-yl]urea
CID 94035272
1-[(3-chlorophenyl)methyl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 110307002
N-[(3-aminophenyl)methyl]-2-phenylbutanamide
CID 62499796
N-[[3-[[[amino-[[benzyl(methyl)carbamoyl]amino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[[3-[[[amino-[(2-methoxyphenyl)methylcarbamoylamino]methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[[3-[[[amino-(pyrimidin-2-ylcarbamoylamino)methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide;N-[N'-[[3-[(2,3-diphenylpropanoylamino)methyl]phenyl]methyl]carbamimidoyl]-4-methylpiperazine-1-carboxamide
CID 161258471
3-amino-N-(1-hydroxypropan-2-yl)-2-phenylpropanamide
CID 62877991
N-(1-hydroxypropan-2-yl)-2,2-diphenylacetamide
CID 78856864
2-methyl-N-[[3-[(2-methylpropanoylamino)methyl]phenyl]methyl]propanamide
CID 4168870
N-methyl-3-[(2-phenylbutanoylamino)methyl]benzamide
CID 46592660
1-(1-hydroxypropan-2-yl)-3-(naphthalen-1-ylmethyl)urea
CID 110910304
2,2-diphenyl-N-[(2R)-1-phenylpropan-2-yl]acetamide
CID 1375536
2-amino-N-[(2R)-1-hydroxypropan-2-yl]-2-phenylacetamide
CID 107218501

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[[amino-(1-hydroxypropan-2-ylcarbamoylamino)methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide?
The IUPAC name of N-[[3-[[[amino-(1-hydroxypropan-2-ylcarbamoylamino)methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide (CID 20755761) is N-[[3-[[[amino-(1-hydroxypropan-2-ylcarbamoylamino)methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide.
What is the SMILES notation for N-[[3-[[[amino-(1-hydroxypropan-2-ylcarbamoylamino)methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide?
The canonical SMILES for N-[[3-[[[amino-(1-hydroxypropan-2-ylcarbamoylamino)methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide is CC(CO)NC(=O)N/C(N)=N/Cc1cccc(CNC(=O)C(Cc2ccccc2)c2ccccc2)c1.
What is the InChIKey of N-[[3-[[[amino-(1-hydroxypropan-2-ylcarbamoylamino)methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide?
The InChIKey is HCSVBQJKWHFDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-20(19-34)32-28(36)33-27(29)31-18-23-12-8-11-22(15-23)17-30-26(35)25(24-13-6-3-7-14-24)16-21-9-4-2-5-10-21/h2-15,20,25,34H,16-19H2,1H3,(H,30,35)(H4,29,31,32,33,36).
What are the key properties of N-[[3-[[[amino-(1-hydroxypropan-2-ylcarbamoylamino)methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide?
N-[[3-[[[amino-(1-hydroxypropan-2-ylcarbamoylamino)methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide has a molecular weight of 487.60 g/mol, XLogP of 2.82, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[[amino-(1-hydroxypropan-2-ylcarbamoylamino)methylidene]amino]methyl]phenyl]methyl]-2,3-diphenylpropanamide is sourced from PubChem (CID 20755761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).