N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide

C21H33N5O4 — CID 111407737

IUPACN-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCCCOCC1CCCO1
InChIInChI=1S/C21H33N5O4/c1-2-23-21(24-10-4-11-29-15-18-5-3-12-30-18)26-13-16-6-8-17(9-7-16)20(28)25-14-19(22)27/h6-9,18H,2-5,10-15H2,1H3,(H2,22,27)(H,25,28)(H2,23,24,26)
InChIKeyBTPUNLNXVJMYSK-UHFFFAOYSA-N
MW419.53 g/mol
LogP0.54
Rot. Bonds12

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

N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide (PubChem CID 111407737) has the molecular formula C21H33N5O4 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide
PubChem CID111407737
Molecular FormulaC21H33N5O4
Molecular Weight419.53 g/mol
Exact Mass419.25
IUPAC NameN-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCCCOCC1CCCO1
InChIInChI=1S/C21H33N5O4/c1-2-23-21(24-10-4-11-29-15-18-5-3-12-30-18)26-13-16-6-8-17(9-7-16)20(28)25-14-19(22)27/h6-9,18H,2-5,10-15H2,1H3,(H2,22,27)(H,25,28)(H2,23,24,26)
InChIKeyBTPUNLNXVJMYSK-UHFFFAOYSA-N
XLogP0.54
TPSA127.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 50.54
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-ethyl-4-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111409721
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]benzamide
CID 111138693
N-(2-amino-2-oxoethyl)-4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide
CID 111944699
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111400841
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111409469
N-[4-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111407247
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111407613
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111407851
N-ethyl-4-[[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111644717
N-(2-amino-2-oxoethyl)-4-[[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111946668
1-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407667
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409455

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide (CID 111407737) is N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCCCOCC1CCCO1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide?
The InChIKey is BTPUNLNXVJMYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O4/c1-2-23-21(24-10-4-11-29-15-18-5-3-12-30-18)26-13-16-6-8-17(9-7-16)20(28)25-14-19(22)27/h6-9,18H,2-5,10-15H2,1H3,(H2,22,27)(H,25,28)(H2,23,24,26).
What are the key properties of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide?
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide has a molecular weight of 419.53 g/mol, XLogP of 0.54, 12 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-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111407737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).