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

C13H27N5O — CID 142798288

IUPAC(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N,3-dimethylbutanamide
SMILESCNC(=O)[C@@H](/N=C(\N(C)C)N1CCNCC1)C(C)C
InChIInChI=1S/C13H27N5O/c1-10(2)11(12(19)14-3)16-13(17(4)5)18-8-6-15-7-9-18/h10-11,15H,6-9H2,1-5H3,(H,14,19)/b16-13+/t11-/m0/s1
InChIKeyKBYFTTLSGURDJG-QRKKIEFCSA-N
MW269.39 g/mol
LogP-0.42
Rot. Bonds3

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

(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N,3-dimethylbutanamide (PubChem CID 142798288) has the molecular formula C13H27N5O and a molecular weight of 269.39 g/mol. Its IUPAC name is (2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N,3-dimethylbutanamide
PubChem CID142798288
Molecular FormulaC13H27N5O
Molecular Weight269.39 g/mol
Exact Mass269.22
IUPAC Name(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N,3-dimethylbutanamide
SMILESCNC(=O)[C@@H](/N=C(\N(C)C)N1CCNCC1)C(C)C
InChIInChI=1S/C13H27N5O/c1-10(2)11(12(19)14-3)16-13(17(4)5)18-8-6-15-7-9-18/h10-11,15H,6-9H2,1-5H3,(H,14,19)/b16-13+/t11-/m0/s1
InChIKeyKBYFTTLSGURDJG-QRKKIEFCSA-N
XLogP-0.42
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 5-0.42
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

4-[(2S)-2-amino-3-methylbutanoyl]-N,N-dimethylpiperazine-1-carboxamide
CID 61163225
2-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 109376651
N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 109376867
N,N-dimethyl-2-[[(2-methylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide
CID 109377359
N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 109377616
N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 109377617
2-Amino-5-methyl-5-(2-methylpropyl)-3-piperidin-4-ylimidazol-4-one
CID 68102575
(2S)-2-[bis(dimethylamino)methylideneamino]-N,3-dimethylbutanamide
CID 141475360
2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N,3-dimethylbutanamide
CID 142798289
1-[(3R)-1-(2-aminoacetyl)piperidin-3-yl]-2-methylguanidine
CID 143219836
2-(4,5-dihydro-1H-imidazol-2-ylamino)-N,3-dimethylbutanamide
CID 144037884
2-[bis(dimethylamino)methylideneamino]-N,3-dimethylbutanamide
CID 144975261

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N,3-dimethylbutanamide?
The IUPAC name of (2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N,3-dimethylbutanamide (CID 142798288) is (2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N,3-dimethylbutanamide is CNC(=O)[C@@H](/N=C(\N(C)C)N1CCNCC1)C(C)C.
What is the InChIKey of (2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N,3-dimethylbutanamide?
The InChIKey is KBYFTTLSGURDJG-QRKKIEFCSA-N. The full InChI is InChI=1S/C13H27N5O/c1-10(2)11(12(19)14-3)16-13(17(4)5)18-8-6-15-7-9-18/h10-11,15H,6-9H2,1-5H3,(H,14,19)/b16-13+/t11-/m0/s1.
What are the key properties of (2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N,3-dimethylbutanamide?
(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N,3-dimethylbutanamide has a molecular weight of 269.39 g/mol, XLogP of -0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-N,3-dimethylbutanamide is sourced from PubChem (CID 142798288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).