N-[3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide

C22H38IN5O2 — CID 111942316

IUPACN-[3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)CC(C)C)c1)NCCC(=O)N(CC)CC.I
InChIInChI=1S/C22H37N5O2.HI/c1-6-23-22(24-13-12-21(29)27(7-2)8-3)25-16-18-10-9-11-19(15-18)26-20(28)14-17(4)5;/h9-11,15,17H,6-8,12-14,16H2,1-5H3,(H,26,28)(H2,23,24,25);1H
InChIKeyOOSGNDNLUBCGNY-UHFFFAOYSA-N
MW531.48 g/mol
LogP3.60
Rot. Bonds11

About N-[3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide

N-[3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide (PubChem CID 111942316) has the molecular formula C22H38IN5O2 and a molecular weight of 531.48 g/mol. Its IUPAC name is N-[3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
PubChem CID111942316
Molecular FormulaC22H38IN5O2
Molecular Weight531.48 g/mol
Exact Mass531.21
IUPAC NameN-[3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)CC(C)C)c1)NCCC(=O)N(CC)CC.I
InChIInChI=1S/C22H37N5O2.HI/c1-6-23-22(24-13-12-21(29)27(7-2)8-3)25-16-18-10-9-11-19(15-18)26-20(28)14-17(4)5;/h9-11,15,17H,6-8,12-14,16H2,1-5H3,(H,26,28)(H2,23,24,25);1H
InChIKeyOOSGNDNLUBCGNY-UHFFFAOYSA-N
XLogP3.60
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.48
LogP ≤ 53.60
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

N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 111346281
N-[3-[[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111407066
N-[3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111878014
2-(dimethylamino)-N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111421490
N-[3-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 111192658
N-[3-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 110939018
N-[3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111201547
3-[[N'-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111941644
N-[3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 111934743
N-tert-butyl-3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111942345
N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111896476
N,N-diethyl-3-[[N-ethyl-N'-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111941550

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide?
The IUPAC name of N-[3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide (CID 111942316) is N-[3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide.
What is the SMILES notation for N-[3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide?
The canonical SMILES for N-[3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)CC(C)C)c1)NCCC(=O)N(CC)CC.I.
What is the InChIKey of N-[3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide?
The InChIKey is OOSGNDNLUBCGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2.HI/c1-6-23-22(24-13-12-21(29)27(7-2)8-3)25-16-18-10-9-11-19(15-18)26-20(28)14-17(4)5;/h9-11,15,17H,6-8,12-14,16H2,1-5H3,(H,26,28)(H2,23,24,25);1H.
What are the key properties of N-[3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide?
N-[3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide has a molecular weight of 531.48 g/mol, XLogP of 3.60, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide is sourced from PubChem (CID 111942316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).