3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide

C21H29N5O — CID 111286921

IUPAC3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide
SMILESCCN/C(=N\CCC(=O)Nc1ccc(C)cn1)N(C)Cc1ccccc1C
InChIInChI=1S/C21H29N5O/c1-5-22-21(26(4)15-18-9-7-6-8-17(18)3)23-13-12-20(27)25-19-11-10-16(2)14-24-19/h6-11,14H,5,12-13,15H2,1-4H3,(H,22,23)(H,24,25,27)
InChIKeySBXMMIIFKUHTDN-UHFFFAOYSA-N
MW367.50 g/mol
LogP3.12
Rot. Bonds7

About 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide

3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide (PubChem CID 111286921) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide
PubChem CID111286921
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide
SMILESCCN/C(=N\CCC(=O)Nc1ccc(C)cn1)N(C)Cc1ccccc1C
InChIInChI=1S/C21H29N5O/c1-5-22-21(26(4)15-18-9-7-6-8-17(18)3)23-13-12-20(27)25-19-11-10-16(2)14-24-19/h6-11,14H,5,12-13,15H2,1-4H3,(H,22,23)(H,24,25,27)
InChIKeySBXMMIIFKUHTDN-UHFFFAOYSA-N
XLogP3.12
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 53.12
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'}

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Related Compounds

3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111274976
methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanoate;hydroiodide
CID 111287458
N-butan-2-yl-3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide
CID 111286842
3-[bis(ethylamino)methylideneamino]-N-(5-methyl-2-pyridinyl)propanamide
CID 110927806
3-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111362681
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111286549
2-[2-(diethylsulfamoyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111980201
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111514338
3-[[ethylamino-(propan-2-ylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111126583
2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111287593
N-[2-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]ethyl]-4-hydroxybenzamide
CID 111286741
3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111005549

Frequently Asked Questions

What is the IUPAC name of 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The IUPAC name of 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide (CID 111286921) is 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide.
What is the SMILES notation for 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The canonical SMILES for 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide is CCN/C(=N\CCC(=O)Nc1ccc(C)cn1)N(C)Cc1ccccc1C.
What is the InChIKey of 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The InChIKey is SBXMMIIFKUHTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-5-22-21(26(4)15-18-9-7-6-8-17(18)3)23-13-12-20(27)25-19-11-10-16(2)14-24-19/h6-11,14H,5,12-13,15H2,1-4H3,(H,22,23)(H,24,25,27).
What are the key properties of 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide?
3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide has a molecular weight of 367.50 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide is sourced from PubChem (CID 111286921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).