(2S)-2-[[[4-(4-azidobutanoyl)piperazin-1-yl]-(dimethylamino)methylidene]amino]-N,3-dimethylbutanamide

C17H32N8O2 — CID 150830722

IUPAC(2S)-2-[[[4-(4-azidobutanoyl)piperazin-1-yl]-(dimethylamino)methylidene]amino]-N,3-dimethylbutanamide
SMILESCNC(=O)[C@@H](/N=C(\N(C)C)N1CCN(C(=O)CCCN=[N+]=[N-])CC1)C(C)C
InChIInChI=1S/C17H32N8O2/c1-13(2)15(16(27)19-3)21-17(23(4)5)25-11-9-24(10-12-25)14(26)7-6-8-20-22-18/h13,15H,6-12H2,1-5H3,(H,19,27)/b21-17+/t15-/m0/s1
InChIKeyKLXHWXFHFUSODH-OSGFXRFRSA-N
MW380.50 g/mol
LogP0.91
Rot. Bonds7

About (2S)-2-[[[4-(4-azidobutanoyl)piperazin-1-yl]-(dimethylamino)methylidene]amino]-N,3-dimethylbutanamide

(2S)-2-[[[4-(4-azidobutanoyl)piperazin-1-yl]-(dimethylamino)methylidene]amino]-N,3-dimethylbutanamide (PubChem CID 150830722) has the molecular formula C17H32N8O2 and a molecular weight of 380.50 g/mol. Its IUPAC name is (2S)-2-[[[4-(4-azidobutanoyl)piperazin-1-yl]-(dimethylamino)methylidene]amino]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[[4-(4-azidobutanoyl)piperazin-1-yl]-(dimethylamino)methylidene]amino]-N,3-dimethylbutanamide
PubChem CID150830722
Molecular FormulaC17H32N8O2
Molecular Weight380.50 g/mol
Exact Mass380.26
IUPAC Name(2S)-2-[[[4-(4-azidobutanoyl)piperazin-1-yl]-(dimethylamino)methylidene]amino]-N,3-dimethylbutanamide
SMILESCNC(=O)[C@@H](/N=C(\N(C)C)N1CCN(C(=O)CCCN=[N+]=[N-])CC1)C(C)C
InChIInChI=1S/C17H32N8O2/c1-13(2)15(16(27)19-3)21-17(23(4)5)25-11-9-24(10-12-25)14(26)7-6-8-20-22-18/h13,15H,6-12H2,1-5H3,(H,19,27)/b21-17+/t15-/m0/s1
InChIKeyKLXHWXFHFUSODH-OSGFXRFRSA-N
XLogP0.91
TPSA117.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Leupeptazin
CID 137655962
(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N,3-dimethylbutanamide
CID 142798288
2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N,3-dimethylbutanamide
CID 142798289
tert-butyl 4-[N,N-dimethyl-N'-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamimidoyl]piperazine-1-carboxylate
CID 151665903
2-ethyl-N'-(2-methylpropyl)-3-oxopiperazine-1-carboximidamide
CID 63604911
(2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-5-[[amino(piperidin-1-yl)methylidene]amino]-1-oxopentan-2-yl]-4-methylpentanamide
CID 101769582
2-[1-[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidin-4-yl]-N-methylacetamide
CID 109517167
2-methyl-N-[2-[[N-methyl-C-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 109642849
N-[2-[[ethylamino-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide
CID 109643043
N-[2-[[N-methyl-C-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 109643133
N'-methyl-N-(3-methylbutyl)-4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazine-1-carboximidamide
CID 109643185
N-[2-[[ethylamino-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 109643509

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[4-(4-azidobutanoyl)piperazin-1-yl]-(dimethylamino)methylidene]amino]-N,3-dimethylbutanamide?
The IUPAC name of (2S)-2-[[[4-(4-azidobutanoyl)piperazin-1-yl]-(dimethylamino)methylidene]amino]-N,3-dimethylbutanamide (CID 150830722) is (2S)-2-[[[4-(4-azidobutanoyl)piperazin-1-yl]-(dimethylamino)methylidene]amino]-N,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-[[[4-(4-azidobutanoyl)piperazin-1-yl]-(dimethylamino)methylidene]amino]-N,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-[[[4-(4-azidobutanoyl)piperazin-1-yl]-(dimethylamino)methylidene]amino]-N,3-dimethylbutanamide is CNC(=O)[C@@H](/N=C(\N(C)C)N1CCN(C(=O)CCCN=[N+]=[N-])CC1)C(C)C.
What is the InChIKey of (2S)-2-[[[4-(4-azidobutanoyl)piperazin-1-yl]-(dimethylamino)methylidene]amino]-N,3-dimethylbutanamide?
The InChIKey is KLXHWXFHFUSODH-OSGFXRFRSA-N. The full InChI is InChI=1S/C17H32N8O2/c1-13(2)15(16(27)19-3)21-17(23(4)5)25-11-9-24(10-12-25)14(26)7-6-8-20-22-18/h13,15H,6-12H2,1-5H3,(H,19,27)/b21-17+/t15-/m0/s1.
What are the key properties of (2S)-2-[[[4-(4-azidobutanoyl)piperazin-1-yl]-(dimethylamino)methylidene]amino]-N,3-dimethylbutanamide?
(2S)-2-[[[4-(4-azidobutanoyl)piperazin-1-yl]-(dimethylamino)methylidene]amino]-N,3-dimethylbutanamide has a molecular weight of 380.50 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[4-(4-azidobutanoyl)piperazin-1-yl]-(dimethylamino)methylidene]amino]-N,3-dimethylbutanamide is sourced from PubChem (CID 150830722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).