N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide

C23H39N5O3 — CID 111407851

IUPACN-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)NCCCOCC1CCCO1
InChIInChI=1S/C23H39N5O3/c1-4-24-23(26-11-7-14-30-18-21-10-6-15-31-21)27-17-19-8-5-9-20(16-19)22(29)25-12-13-28(2)3/h5,8-9,16,21H,4,6-7,10-15,17-18H2,1-3H3,(H,25,29)(H2,24,26,27)
InChIKeyNDMLAVINOAFSIT-UHFFFAOYSA-N
MW433.60 g/mol
LogP1.62
Rot. Bonds13

About N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide

N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide (PubChem CID 111407851) has the molecular formula C23H39N5O3 and a molecular weight of 433.60 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide
PubChem CID111407851
Molecular FormulaC23H39N5O3
Molecular Weight433.60 g/mol
Exact Mass433.31
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)NCCCOCC1CCCO1
InChIInChI=1S/C23H39N5O3/c1-4-24-23(26-11-7-14-30-18-21-10-6-15-31-21)27-17-19-8-5-9-20(16-19)22(29)25-12-13-28(2)3/h5,8-9,16,21H,4,6-7,10-15,17-18H2,1-3H3,(H,25,29)(H2,24,26,27)
InChIKeyNDMLAVINOAFSIT-UHFFFAOYSA-N
XLogP1.62
TPSA87.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]benzamide
CID 111138299
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111646879
3-[[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111240726
N-[2-(dimethylamino)ethyl]-3-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111944108
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408721
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409455
N-ethyl-4-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111409721
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111407737
N-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111407799
3-[2-[[N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631660
N-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111408611
N-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111407718

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide (CID 111407851) is N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1cccc(C(=O)NCCN(C)C)c1)NCCCOCC1CCCO1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide?
The InChIKey is NDMLAVINOAFSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O3/c1-4-24-23(26-11-7-14-30-18-21-10-6-15-31-21)27-17-19-8-5-9-20(16-19)22(29)25-12-13-28(2)3/h5,8-9,16,21H,4,6-7,10-15,17-18H2,1-3H3,(H,25,29)(H2,24,26,27).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide?
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide has a molecular weight of 433.60 g/mol, XLogP of 1.62, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111407851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).