N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]benzamide

C20H29N7O2 — CID 111951549

IUPACN-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCc1c(C)nn(C)c1C
InChIInChI=1S/C20H29N7O2/c1-5-22-20(25-11-17-13(2)26-27(4)14(17)3)24-10-15-6-8-16(9-7-15)19(29)23-12-18(21)28/h6-9H,5,10-12H2,1-4H3,(H2,21,28)(H,23,29)(H2,22,24,25)
InChIKeyGRBCKVQNZBWABC-UHFFFAOYSA-N
MW399.50 g/mol
LogP0.51
Rot. Bonds8

About N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]benzamide

N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]benzamide (PubChem CID 111951549) has the molecular formula C20H29N7O2 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]benzamide
PubChem CID111951549
Molecular FormulaC20H29N7O2
Molecular Weight399.50 g/mol
Exact Mass399.24
IUPAC NameN-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCc1c(C)nn(C)c1C
InChIInChI=1S/C20H29N7O2/c1-5-22-20(25-11-17-13(2)26-27(4)14(17)3)24-10-15-6-8-16(9-7-15)19(29)23-12-18(21)28/h6-9H,5,10-12H2,1-4H3,(H2,21,28)(H,23,29)(H2,22,24,25)
InChIKeyGRBCKVQNZBWABC-UHFFFAOYSA-N
XLogP0.51
TPSA126.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 50.51
H-Bond Donors ≤ 54
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-ethyl-3-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111950785
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111781830
N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111182990
1-ethyl-2-(furan-3-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 119151583
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111782310
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111898456
N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111182989
1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950827
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111264797
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952882
N-[3-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]acetamide
CID 111951903
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]benzamide
CID 111942877

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]benzamide (CID 111951549) is N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCc1c(C)nn(C)c1C.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]benzamide?
The InChIKey is GRBCKVQNZBWABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O2/c1-5-22-20(25-11-17-13(2)26-27(4)14(17)3)24-10-15-6-8-16(9-7-15)19(29)23-12-18(21)28/h6-9H,5,10-12H2,1-4H3,(H2,21,28)(H,23,29)(H2,22,24,25).
What are the key properties of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]benzamide?
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]benzamide has a molecular weight of 399.50 g/mol, XLogP of 0.51, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111951549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).