3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide

C24H33IN4O2 — CID 111577514

IUPAC3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)NCc2ccccc2OCC2CC2)c1.I
InChIInChI=1S/C24H32N4O2.HI/c1-3-25-23(29)20-10-7-8-19(14-20)15-27-24(26-4-2)28-16-21-9-5-6-11-22(21)30-17-18-12-13-18;/h5-11,14,18H,3-4,12-13,15-17H2,1-2H3,(H,25,29)(H2,26,27,28);1H
InChIKeyTXYLNTZFNCHWPU-UHFFFAOYSA-N
MW536.46 g/mol
LogP4.10
Rot. Bonds10

About 3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide

3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide (PubChem CID 111577514) has the molecular formula C24H33IN4O2 and a molecular weight of 536.46 g/mol. Its IUPAC name is 3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
PubChem CID111577514
Molecular FormulaC24H33IN4O2
Molecular Weight536.46 g/mol
Exact Mass536.16
IUPAC Name3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)NCc2ccccc2OCC2CC2)c1.I
InChIInChI=1S/C24H32N4O2.HI/c1-3-25-23(29)20-10-7-8-19(14-20)15-27-24(26-4-2)28-16-21-9-5-6-11-22(21)30-17-18-12-13-18;/h5-11,14,18H,3-4,12-13,15-17H2,1-2H3,(H,25,29)(H2,26,27,28);1H
InChIKeyTXYLNTZFNCHWPU-UHFFFAOYSA-N
XLogP4.10
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.46
LogP ≤ 54.10
H-Bond Donors ≤ 53
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-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111576636
3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111576637
3-[[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111576502
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111577280
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111577291
N-ethyl-3-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111216771
N-(2-amino-2-oxoethyl)-4-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111577988
3-[[[[(2-ethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 111880983
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111577526
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-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111577527
3-[[[[[2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111865424

Frequently Asked Questions

What is the IUPAC name of 3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide?
The IUPAC name of 3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide (CID 111577514) is 3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide is CCNC(=O)c1cccc(C/N=C(\NCC)NCc2ccccc2OCC2CC2)c1.I.
What is the InChIKey of 3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide?
The InChIKey is TXYLNTZFNCHWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2.HI/c1-3-25-23(29)20-10-7-8-19(14-20)15-27-24(26-4-2)28-16-21-9-5-6-11-22(21)30-17-18-12-13-18;/h5-11,14,18H,3-4,12-13,15-17H2,1-2H3,(H,25,29)(H2,26,27,28);1H.
What are the key properties of 3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide?
3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide has a molecular weight of 536.46 g/mol, XLogP of 4.10, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide is sourced from PubChem (CID 111577514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).