N-[(4-carbamimidoylphenyl)methyl]-2-[3-oxo-4-(N-phenylanilino)morpholin-2-yl]acetamide

C26H27N5O3 — CID 10907410

IUPACN-[(4-carbamimidoylphenyl)methyl]-2-[3-oxo-4-(N-phenylanilino)morpholin-2-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CC2OCCN(N(c3ccccc3)c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H27N5O3/c27-25(28)20-13-11-19(12-14-20)18-29-24(32)17-23-26(33)30(15-16-34-23)31(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,23H,15-18H2,(H3,27,28)(H,29,32)
InChIKeyBJCORIRLFHMKJL-UHFFFAOYSA-N
MW457.53 g/mol
LogP2.96
Rot. Bonds8

About N-[(4-carbamimidoylphenyl)methyl]-2-[3-oxo-4-(N-phenylanilino)morpholin-2-yl]acetamide

N-[(4-carbamimidoylphenyl)methyl]-2-[3-oxo-4-(N-phenylanilino)morpholin-2-yl]acetamide (PubChem CID 10907410) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[3-oxo-4-(N-phenylanilino)morpholin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-2-[3-oxo-4-(N-phenylanilino)morpholin-2-yl]acetamide
PubChem CID10907410
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-2-[3-oxo-4-(N-phenylanilino)morpholin-2-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CC2OCCN(N(c3ccccc3)c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H27N5O3/c27-25(28)20-13-11-19(12-14-20)18-29-24(32)17-23-26(33)30(15-16-34-23)31(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,23H,15-18H2,(H3,27,28)(H,29,32)
InChIKeyBJCORIRLFHMKJL-UHFFFAOYSA-N
XLogP2.96
TPSA111.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.96
H-Bond Donors ≤ 53
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-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide
CID 11730366
4-amino-N-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide
CID 54587541
benzyl N-[amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate
CID 57366108
[amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate
CID 10895977
N-(4-carbamimidoylphenyl)-2-[(2R)-4-[4-[(2-hydroxyacetyl)amino]phenyl]-3-oxomorpholin-2-yl]acetamide
CID 70224828
N-[(4-carbamimidoylphenyl)methyl]-2-(3-ethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 20653120
trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide
CID 10667379
2-[(3S)-3-acetamido-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 45267824
2-(4-benzhydrylsulfonyl-2-oxopiperazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 57104254
N-[(4-carbamimidoylphenyl)methyl]piperidine-1-carboxamide
CID 79155826
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 70335688

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[3-oxo-4-(N-phenylanilino)morpholin-2-yl]acetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[3-oxo-4-(N-phenylanilino)morpholin-2-yl]acetamide (CID 10907410) is N-[(4-carbamimidoylphenyl)methyl]-2-[3-oxo-4-(N-phenylanilino)morpholin-2-yl]acetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[3-oxo-4-(N-phenylanilino)morpholin-2-yl]acetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[3-oxo-4-(N-phenylanilino)morpholin-2-yl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)CC2OCCN(N(c3ccccc3)c3ccccc3)C2=O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[3-oxo-4-(N-phenylanilino)morpholin-2-yl]acetamide?
The InChIKey is BJCORIRLFHMKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c27-25(28)20-13-11-19(12-14-20)18-29-24(32)17-23-26(33)30(15-16-34-23)31(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,23H,15-18H2,(H3,27,28)(H,29,32).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[3-oxo-4-(N-phenylanilino)morpholin-2-yl]acetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-[3-oxo-4-(N-phenylanilino)morpholin-2-yl]acetamide has a molecular weight of 457.53 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-2-[3-oxo-4-(N-phenylanilino)morpholin-2-yl]acetamide is sourced from PubChem (CID 10907410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).