2-[[N-[(4-methoxyphenyl)methyl]-C-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]carbonimidoyl]amino]-N,N-dimethylacetamide

C21H30N6O3 — CID 110044229

IUPAC2-[[N-[(4-methoxyphenyl)methyl]-C-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]carbonimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(C/N=C(\NCC(=O)N(C)C)N2CCOC(c3cnn(C)c3)C2)cc1
InChIInChI=1S/C21H30N6O3/c1-25(2)20(28)13-23-21(22-11-16-5-7-18(29-4)8-6-16)27-9-10-30-19(15-27)17-12-24-26(3)14-17/h5-8,12,14,19H,9-11,13,15H2,1-4H3,(H,22,23)
InChIKeyUPLORQODQWMVBI-UHFFFAOYSA-N
MW414.51 g/mol
LogP1.04
Rot. Bonds6

About 2-[[N-[(4-methoxyphenyl)methyl]-C-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]carbonimidoyl]amino]-N,N-dimethylacetamide

2-[[N-[(4-methoxyphenyl)methyl]-C-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]carbonimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110044229) has the molecular formula C21H30N6O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[[N-[(4-methoxyphenyl)methyl]-C-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]carbonimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-[(4-methoxyphenyl)methyl]-C-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]carbonimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110044229
Molecular FormulaC21H30N6O3
Molecular Weight414.51 g/mol
Exact Mass414.24
IUPAC Name2-[[N-[(4-methoxyphenyl)methyl]-C-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]carbonimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(C/N=C(\NCC(=O)N(C)C)N2CCOC(c3cnn(C)c3)C2)cc1
InChIInChI=1S/C21H30N6O3/c1-25(2)20(28)13-23-21(22-11-16-5-7-18(29-4)8-6-16)27-9-10-30-19(15-27)17-12-24-26(3)14-17/h5-8,12,14,19H,9-11,13,15H2,1-4H3,(H,22,23)
InChIKeyUPLORQODQWMVBI-UHFFFAOYSA-N
XLogP1.04
TPSA84.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[[(butan-2-ylamino)-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110044245
2-[[(cyclopentylamino)-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110044203
2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041751
2-[[N-[(4-methoxyphenyl)methyl]-C-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043524
2-[[N-benzyl-C-[2-(oxolan-2-yl)morpholin-4-yl]carbonimidoyl]amino]-N,N-dimethylacetamide
CID 110046189
N-[2-(furan-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110056147
2-[[N-[(4-methoxyphenyl)methyl]-C-[4-(3-methylphenyl)piperazin-1-yl]carbonimidoyl]amino]-N,N-dimethylacetamide
CID 110038575
2-[3-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111741755
2-[[C-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)-N-[(4-bromophenyl)methyl]carbonimidoyl]amino]-N,N-dimethylacetamide
CID 110048427
2-[[[2-(4-methoxyphenyl)ethylamino]-[2-(oxolan-2-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110046211
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742806
(2S)-2-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)methyl]morpholine-4-carboxamide
CID 95178272

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(4-methoxyphenyl)methyl]-C-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]carbonimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-[(4-methoxyphenyl)methyl]-C-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]carbonimidoyl]amino]-N,N-dimethylacetamide (CID 110044229) is 2-[[N-[(4-methoxyphenyl)methyl]-C-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]carbonimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-[(4-methoxyphenyl)methyl]-C-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]carbonimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-[(4-methoxyphenyl)methyl]-C-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]carbonimidoyl]amino]-N,N-dimethylacetamide is COc1ccc(C/N=C(\NCC(=O)N(C)C)N2CCOC(c3cnn(C)c3)C2)cc1.
What is the InChIKey of 2-[[N-[(4-methoxyphenyl)methyl]-C-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]carbonimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is UPLORQODQWMVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3/c1-25(2)20(28)13-23-21(22-11-16-5-7-18(29-4)8-6-16)27-9-10-30-19(15-27)17-12-24-26(3)14-17/h5-8,12,14,19H,9-11,13,15H2,1-4H3,(H,22,23).
What are the key properties of 2-[[N-[(4-methoxyphenyl)methyl]-C-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]carbonimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-[(4-methoxyphenyl)methyl]-C-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]carbonimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 414.51 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(4-methoxyphenyl)methyl]-C-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]carbonimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110044229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).