N-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(4-morpholin-4-ylphenyl)methylamino]acetyl]amino]propanamide

C24H32N6O3 — CID 156851548

IUPACN-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(4-morpholin-4-ylphenyl)methylamino]acetyl]amino]propanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C(C)NC(=O)CNCc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C24H32N6O3/c1-17(24(32)28-15-19-2-6-20(7-3-19)23(25)26)29-22(31)16-27-14-18-4-8-21(9-5-18)30-10-12-33-13-11-30/h2-9,17,27H,10-16H2,1H3,(H3,25,26)(H,28,32)(H,29,31)
InChIKeyUVEIRUJWQAFYIR-UHFFFAOYSA-N
MW452.56 g/mol
LogP0.72
Rot. Bonds10

About N-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(4-morpholin-4-ylphenyl)methylamino]acetyl]amino]propanamide

N-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(4-morpholin-4-ylphenyl)methylamino]acetyl]amino]propanamide (PubChem CID 156851548) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(4-morpholin-4-ylphenyl)methylamino]acetyl]amino]propanamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(4-morpholin-4-ylphenyl)methylamino]acetyl]amino]propanamide
PubChem CID156851548
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(4-morpholin-4-ylphenyl)methylamino]acetyl]amino]propanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C(C)NC(=O)CNCc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C24H32N6O3/c1-17(24(32)28-15-19-2-6-20(7-3-19)23(25)26)29-22(31)16-27-14-18-4-8-21(9-5-18)30-10-12-33-13-11-30/h2-9,17,27H,10-16H2,1H3,(H3,25,26)(H,28,32)(H,29,31)
InChIKeyUVEIRUJWQAFYIR-UHFFFAOYSA-N
XLogP0.72
TPSA132.57 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 50.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[(4-morpholin-4-ylphenyl)methylamino]-4-phenylbutanamide
CID 149023227
(4-morpholin-4-ylphenyl)methylurea
CID 142276122
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(2R,4S)-4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidin-2-yl]acetyl]amino]propanamide
CID 156851410
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 156653793
(1R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenylcyclohex-3-ene-1-carboxamide
CID 157095568
N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenylcyclopenta-1,3-diene-1-carboxamide
CID 148566938
2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 70335688
(2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 146757301
2-(butylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxypropanamide
CID 21131918
(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide
CID 151420769
2-(4-bromophenoxy)-N-[(4-morpholin-4-ylphenyl)methyl]propanamide
CID 132666019

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(4-morpholin-4-ylphenyl)methylamino]acetyl]amino]propanamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(4-morpholin-4-ylphenyl)methylamino]acetyl]amino]propanamide (CID 156851548) is N-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(4-morpholin-4-ylphenyl)methylamino]acetyl]amino]propanamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(4-morpholin-4-ylphenyl)methylamino]acetyl]amino]propanamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(4-morpholin-4-ylphenyl)methylamino]acetyl]amino]propanamide is [H]/N=C(\N)c1ccc(CNC(=O)C(C)NC(=O)CNCc2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(4-morpholin-4-ylphenyl)methylamino]acetyl]amino]propanamide?
The InChIKey is UVEIRUJWQAFYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-17(24(32)28-15-19-2-6-20(7-3-19)23(25)26)29-22(31)16-27-14-18-4-8-21(9-5-18)30-10-12-33-13-11-30/h2-9,17,27H,10-16H2,1H3,(H3,25,26)(H,28,32)(H,29,31).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(4-morpholin-4-ylphenyl)methylamino]acetyl]amino]propanamide?
N-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(4-morpholin-4-ylphenyl)methylamino]acetyl]amino]propanamide has a molecular weight of 452.56 g/mol, XLogP of 0.72, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(4-morpholin-4-ylphenyl)methylamino]acetyl]amino]propanamide is sourced from PubChem (CID 156851548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).