N-[3-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide

C19H31N5O2 — CID 111363823

IUPACN-[3-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C(C)CC)c1)NCC(=O)N(C)C
InChIInChI=1S/C19H31N5O2/c1-6-14(3)18(26)23-16-10-8-9-15(11-16)12-21-19(20-7-2)22-13-17(25)24(4)5/h8-11,14H,6-7,12-13H2,1-5H3,(H,23,26)(H2,20,21,22)
InChIKeyOPINBUHIFHTHSY-UHFFFAOYSA-N
MW361.49 g/mol
LogP1.81
Rot. Bonds8

About N-[3-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide

N-[3-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide (PubChem CID 111363823) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is N-[3-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
PubChem CID111363823
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC NameN-[3-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C(C)CC)c1)NCC(=O)N(C)C
InChIInChI=1S/C19H31N5O2/c1-6-14(3)18(26)23-16-10-8-9-15(11-16)12-21-19(20-7-2)22-13-17(25)24(4)5/h8-11,14H,6-7,12-13H2,1-5H3,(H,23,26)(H2,20,21,22)
InChIKeyOPINBUHIFHTHSY-UHFFFAOYSA-N
XLogP1.81
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.81
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'}

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Related Compounds

N-[3-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111382670
N-[3-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111929444
N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111894524
2-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111176434
2-[[N-ethyl-N'-[(3-propan-2-yloxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365171
N-butan-2-yl-3-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111364927
N-[3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111235883
N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111651492
N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111651491
N-[3-[[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111710192
N-[3-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111400482
2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111268519

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide?
The IUPAC name of N-[3-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide (CID 111363823) is N-[3-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide.
What is the SMILES notation for N-[3-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide?
The canonical SMILES for N-[3-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide is CCN/C(=N\Cc1cccc(NC(=O)C(C)CC)c1)NCC(=O)N(C)C.
What is the InChIKey of N-[3-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide?
The InChIKey is OPINBUHIFHTHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-6-14(3)18(26)23-16-10-8-9-15(11-16)12-21-19(20-7-2)22-13-17(25)24(4)5/h8-11,14H,6-7,12-13H2,1-5H3,(H,23,26)(H2,20,21,22).
What are the key properties of N-[3-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide?
N-[3-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide has a molecular weight of 361.49 g/mol, XLogP of 1.81, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide is sourced from PubChem (CID 111363823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).