[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate

C27H26N6O3 — CID 6841216

IUPAC[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(C(N)CC(=O)Oc2ccccc2N/C(N)=N/c2ccc(-c3ccccc3)nn2)cc1
InChIInChI=1S/C27H26N6O3/c1-35-20-13-11-18(12-14-20)21(28)17-26(34)36-24-10-6-5-9-23(24)30-27(29)31-25-16-15-22(32-33-25)19-7-3-2-4-8-19/h2-16,21H,17,28H2,1H3,(H3,29,30,31,33)
InChIKeyWXSKRRWTYJVVCG-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.21
Rot. Bonds8

About [2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate

[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate (PubChem CID 6841216) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is [2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate
PubChem CID6841216
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Name[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(C(N)CC(=O)Oc2ccccc2N/C(N)=N/c2ccc(-c3ccccc3)nn2)cc1
InChIInChI=1S/C27H26N6O3/c1-35-20-13-11-18(12-14-20)21(28)17-26(34)36-24-10-6-5-9-23(24)30-27(29)31-25-16-15-22(32-33-25)19-7-3-2-4-8-19/h2-16,21H,17,28H2,1H3,(H3,29,30,31,33)
InChIKeyWXSKRRWTYJVVCG-UHFFFAOYSA-N
XLogP4.21
TPSA137.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate
CID 6417506
[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-chlorophenyl)propanoate
CID 6417465
[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(3-fluorophenyl)propanoate
CID 6417494
[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(2-fluorophenyl)propanoate
CID 6417493
(3S)-3-amino-3-(4-methoxyphenyl)-N-phenylpropanamide
CID 101486990
methyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 6841352
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-(2-bromophenyl)propanoate
CID 6417715
[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl]methyl 3-amino-3-(4-bromophenyl)propanoate
CID 6417637
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-5-methylhexanoate
CID 6417770
methyl (3S)-3-amino-3-(4-phenoxyphenyl)propanoate
CID 171242566
1-[2-[[4-(3-amino-2-pyridinyl)phenoxy]methyl]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine
CID 6841342
3-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 82366864

Frequently Asked Questions

What is the IUPAC name of [2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate?
The IUPAC name of [2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate (CID 6841216) is [2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for [2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for [2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate is COc1ccc(C(N)CC(=O)Oc2ccccc2N/C(N)=N/c2ccc(-c3ccccc3)nn2)cc1.
What is the InChIKey of [2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate?
The InChIKey is WXSKRRWTYJVVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3/c1-35-20-13-11-18(12-14-20)21(28)17-26(34)36-24-10-6-5-9-23(24)30-27(29)31-25-16-15-22(32-33-25)19-7-3-2-4-8-19/h2-16,21H,17,28H2,1H3,(H3,29,30,31,33).
What are the key properties of [2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate?
[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate has a molecular weight of 482.54 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 6841216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).