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

C23H31IN4O2 — CID 111576636

IUPAC3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCc1ccccc1OCC1CC1.I
InChIInChI=1S/C23H30N4O2.HI/c1-3-25-23(26-14-18-7-6-9-19(13-18)22(28)24-2)27-15-20-8-4-5-10-21(20)29-16-17-11-12-17;/h4-10,13,17H,3,11-12,14-16H2,1-2H3,(H,24,28)(H2,25,26,27);1H
InChIKeyPTUWNUAPZLTPJZ-UHFFFAOYSA-N
MW522.43 g/mol
LogP3.71
Rot. Bonds9

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

3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (PubChem CID 111576636) has the molecular formula C23H31IN4O2 and a molecular weight of 522.43 g/mol. Its IUPAC name is 3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
PubChem CID111576636
Molecular FormulaC23H31IN4O2
Molecular Weight522.43 g/mol
Exact Mass522.15
IUPAC Name3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCc1ccccc1OCC1CC1.I
InChIInChI=1S/C23H30N4O2.HI/c1-3-25-23(26-14-18-7-6-9-19(13-18)22(28)24-2)27-15-20-8-4-5-10-21(20)29-16-17-11-12-17;/h4-10,13,17H,3,11-12,14-16H2,1-2H3,(H,24,28)(H2,25,26,27);1H
InChIKeyPTUWNUAPZLTPJZ-UHFFFAOYSA-N
XLogP3.71
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 53.71
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
CID 111576637
3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111577514
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
3-[[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111576502
3-[[[[[2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111865424
N-(2-amino-2-oxoethyl)-4-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111577988
N-ethyl-3-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111216771
3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111340595
3-[2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632290
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

Frequently Asked Questions

What is the IUPAC name of 3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (CID 111576636) is 3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NC)c1)NCc1ccccc1OCC1CC1.I.
What is the InChIKey of 3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The InChIKey is PTUWNUAPZLTPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2.HI/c1-3-25-23(26-14-18-7-6-9-19(13-18)22(28)24-2)27-15-20-8-4-5-10-21(20)29-16-17-11-12-17;/h4-10,13,17H,3,11-12,14-16H2,1-2H3,(H,24,28)(H2,25,26,27);1H.
What are the key properties of 3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide has a molecular weight of 522.43 g/mol, XLogP of 3.71, 9 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-methylbenzamide;hydroiodide is sourced from PubChem (CID 111576636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).