N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide

C20H34N6O3 — CID 111653714

IUPACN-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCCN(C)CCCOC
InChIInChI=1S/C20H34N6O3/c1-4-22-20(23-10-12-26(2)11-5-13-29-3)25-14-16-6-8-17(9-7-16)19(28)24-15-18(21)27/h6-9H,4-5,10-15H2,1-3H3,(H2,21,27)(H,24,28)(H2,22,23,25)
InChIKeyCJLIHRFNHAKXKT-UHFFFAOYSA-N
MW406.53 g/mol
LogP-0.07
Rot. Bonds13

About N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide

N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide (PubChem CID 111653714) has the molecular formula C20H34N6O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide
PubChem CID111653714
Molecular FormulaC20H34N6O3
Molecular Weight406.53 g/mol
Exact Mass406.27
IUPAC NameN-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCCN(C)CCCOC
InChIInChI=1S/C20H34N6O3/c1-4-22-20(23-10-12-26(2)11-5-13-29-3)25-14-16-6-8-17(9-7-16)19(28)24-15-18(21)27/h6-9H,4-5,10-15H2,1-3H3,(H2,21,27)(H,24,28)(H2,22,23,25)
InChIKeyCJLIHRFNHAKXKT-UHFFFAOYSA-N
XLogP-0.07
TPSA121.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111652123
2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111977708
2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111977707
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111650574
N-ethyl-4-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110973138
N-(2-amino-2-oxoethyl)-4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide
CID 111944699
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide
CID 111652128
N-ethyl-4-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]benzamide
CID 110939088
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]benzamide
CID 111942877
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111400841
1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111651634
N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111182990

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide (CID 111653714) is N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCCN(C)CCCOC.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide?
The InChIKey is CJLIHRFNHAKXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O3/c1-4-22-20(23-10-12-26(2)11-5-13-29-3)25-14-16-6-8-17(9-7-16)19(28)24-15-18(21)27/h6-9H,4-5,10-15H2,1-3H3,(H2,21,27)(H,24,28)(H2,22,23,25).
What are the key properties of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide?
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide has a molecular weight of 406.53 g/mol, XLogP of -0.07, 13 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-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111653714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).