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

C16H23N5O2 — CID 110987686

IUPACN-(2-amino-2-oxoethyl)-4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NC1CC1
InChIInChI=1S/C16H23N5O2/c1-2-18-16(21-13-7-8-13)20-9-11-3-5-12(6-4-11)15(23)19-10-14(17)22/h3-6,13H,2,7-10H2,1H3,(H2,17,22)(H,19,23)(H2,18,20,21)
InChIKeyHTIYUNVGMNJZRQ-UHFFFAOYSA-N
MW317.39 g/mol
LogP0.12
Rot. Bonds7

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

N-(2-amino-2-oxoethyl)-4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide (PubChem CID 110987686) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide
PubChem CID110987686
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC NameN-(2-amino-2-oxoethyl)-4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NC1CC1
InChIInChI=1S/C16H23N5O2/c1-2-18-16(21-13-7-8-13)20-9-11-3-5-12(6-4-11)15(23)19-10-14(17)22/h3-6,13H,2,7-10H2,1H3,(H2,17,22)(H,19,23)(H2,18,20,21)
InChIKeyHTIYUNVGMNJZRQ-UHFFFAOYSA-N
XLogP0.12
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110988661
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111961904
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide
CID 111909913
4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]benzamide
CID 111189594
4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide
CID 111189760
N-(2-amino-2-oxoethyl)-4-[[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111946668
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
2-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-ethylguanidine
CID 110989487
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111135458
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]benzamide
CID 111942877
N-(2-amino-2-oxoethyl)-4-[[[[2-(4-tert-butylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111892130

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide (CID 110987686) is N-(2-amino-2-oxoethyl)-4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NC1CC1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide?
The InChIKey is HTIYUNVGMNJZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-2-18-16(21-13-7-8-13)20-9-11-3-5-12(6-4-11)15(23)19-10-14(17)22/h3-6,13H,2,7-10H2,1H3,(H2,17,22)(H,19,23)(H2,18,20,21).
What are the key properties of N-(2-amino-2-oxoethyl)-4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide?
N-(2-amino-2-oxoethyl)-4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide has a molecular weight of 317.39 g/mol, XLogP of 0.12, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide is sourced from PubChem (CID 110987686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).