N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide

C23H40IN5O — CID 111734854

IUPACN-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)N1CCC(CC(C)C)C1.I
InChIInChI=1S/C23H39N5O.HI/c1-6-24-23(28-12-10-20(17-28)14-18(2)3)26-16-19-8-7-9-21(15-19)22(29)25-11-13-27(4)5;/h7-9,15,18,20H,6,10-14,16-17H2,1-5H3,(H,24,26)(H,25,29);1H
InChIKeyMXFMXTWNCYUWMK-UHFFFAOYSA-N
MW529.51 g/mol
LogP3.43
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide

N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111734854) has the molecular formula C23H40IN5O and a molecular weight of 529.51 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111734854
Molecular FormulaC23H40IN5O
Molecular Weight529.51 g/mol
Exact Mass529.23
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)N1CCC(CC(C)C)C1.I
InChIInChI=1S/C23H39N5O.HI/c1-6-24-23(28-12-10-20(17-28)14-18(2)3)26-16-19-8-7-9-21(15-19)22(29)25-11-13-27(4)5;/h7-9,15,18,20H,6,10-14,16-17H2,1-5H3,(H,24,26)(H,25,29);1H
InChIKeyMXFMXTWNCYUWMK-UHFFFAOYSA-N
XLogP3.43
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.51
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 110962775
3-[[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111734546
2-[3-[[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111734371
N-ethyl-3-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111550813
3-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]-N-propylbenzamide
CID 111212019
3-[[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111724768
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 111207905
3-[[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N-propylbenzamide
CID 111526010
N-ethyl-3-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]benzamide
CID 111143934
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide
CID 111125576
3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111745316
N-ethyl-3-[[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]methyl]benzamide
CID 111723799

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide (CID 111734854) is N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)N1CCC(CC(C)C)C1.I.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is MXFMXTWNCYUWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O.HI/c1-6-24-23(28-12-10-20(17-28)14-18(2)3)26-16-19-8-7-9-21(15-19)22(29)25-11-13-27(4)5;/h7-9,15,18,20H,6,10-14,16-17H2,1-5H3,(H,24,26)(H,25,29);1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide?
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 529.51 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111734854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).