N-(2-amino-2-oxoethyl)-4-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

C24H32IN5O3 — CID 111577988

IUPACN-(2-amino-2-oxoethyl)-4-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCc1ccccc1OCC1CC1.I
InChIInChI=1S/C24H31N5O3.HI/c1-2-26-24(29-14-20-5-3-4-6-21(20)32-16-18-7-8-18)28-13-17-9-11-19(12-10-17)23(31)27-15-22(25)30;/h3-6,9-12,18H,2,7-8,13-16H2,1H3,(H2,25,30)(H,27,31)(H2,26,28,29);1H
InChIKeyBWHBWYZVAYBLOA-UHFFFAOYSA-N
MW565.46 g/mol
LogP2.56
Rot. Bonds11

About N-(2-amino-2-oxoethyl)-4-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

N-(2-amino-2-oxoethyl)-4-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111577988) has the molecular formula C24H32IN5O3 and a molecular weight of 565.46 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111577988
Molecular FormulaC24H32IN5O3
Molecular Weight565.46 g/mol
Exact Mass565.15
IUPAC NameN-(2-amino-2-oxoethyl)-4-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCc1ccccc1OCC1CC1.I
InChIInChI=1S/C24H31N5O3.HI/c1-2-26-24(29-14-20-5-3-4-6-21(20)32-16-18-7-8-18)28-13-17-9-11-19(12-10-17)23(31)27-15-22(25)30;/h3-6,9-12,18H,2,7-8,13-16H2,1H3,(H2,25,30)(H,27,31)(H2,26,28,29);1H
InChIKeyBWHBWYZVAYBLOA-UHFFFAOYSA-N
XLogP2.56
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.46
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111577514
3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111576636
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111264797
3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111576637
N-ethyl-4-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111217652
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111577293
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111577280
N-[2-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111577237
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111577291
N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111182989
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111135458
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111576872

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 111577988) is N-(2-amino-2-oxoethyl)-4-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCc1ccccc1OCC1CC1.I.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is BWHBWYZVAYBLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3.HI/c1-2-26-24(29-14-20-5-3-4-6-21(20)32-16-18-7-8-18)28-13-17-9-11-19(12-10-17)23(31)27-15-22(25)30;/h3-6,9-12,18H,2,7-8,13-16H2,1H3,(H2,25,30)(H,27,31)(H2,26,28,29);1H.
What are the key properties of N-(2-amino-2-oxoethyl)-4-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
N-(2-amino-2-oxoethyl)-4-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 565.46 g/mol, XLogP of 2.56, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111577988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).