2-[[[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide

C18H29ClN6O — CID 110049114

IUPAC2-[[[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCC(C)CN/C(=N\CC(=O)N(C)C)N1CCN(c2ccncc2Cl)CC1
InChIInChI=1S/C18H29ClN6O/c1-14(2)11-21-18(22-13-17(26)23(3)4)25-9-7-24(8-10-25)16-5-6-20-12-15(16)19/h5-6,12,14H,7-11,13H2,1-4H3,(H,21,22)
InChIKeyRIQJKJODQQVKGQ-UHFFFAOYSA-N
MW380.92 g/mol
LogP1.55
Rot. Bonds5

About 2-[[[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110049114) has the molecular formula C18H29ClN6O and a molecular weight of 380.92 g/mol. Its IUPAC name is 2-[[[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110049114
Molecular FormulaC18H29ClN6O
Molecular Weight380.92 g/mol
Exact Mass380.21
IUPAC Name2-[[[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCC(C)CN/C(=N\CC(=O)N(C)C)N1CCN(c2ccncc2Cl)CC1
InChIInChI=1S/C18H29ClN6O/c1-14(2)11-21-18(22-13-17(26)23(3)4)25-9-7-24(8-10-25)16-5-6-20-12-15(16)19/h5-6,12,14H,7-11,13H2,1-4H3,(H,21,22)
InChIKeyRIQJKJODQQVKGQ-UHFFFAOYSA-N
XLogP1.55
TPSA64.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[[[4-(2-chlorophenyl)piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111177318
N,N-dimethyl-2-[[(2-methylpropylamino)-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 110047977
2-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 111148671
N,N-dimethyl-2-[[(3-methylpiperidin-1-yl)-(2-methylpropylamino)methylidene]amino]acetamide
CID 110037299
2-methylpropyl 4-(3-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 133447737
2-[[[4-(2-fluorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119139865
1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 133335378
N,N-dimethyl-2-[[(3-methyl-4-phenylpiperidin-1-yl)-(2-methylpropylamino)methylidene]amino]acetamide
CID 110044323
2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119139890
N,N-dimethyl-2-[[propylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]acetamide
CID 110037519
N,N-dimethyl-2-[[(2-methylpropylamino)-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 110041385
2-[[(butan-2-ylamino)-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037524

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110049114) is 2-[[[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide is CC(C)CN/C(=N\CC(=O)N(C)C)N1CCN(c2ccncc2Cl)CC1.
What is the InChIKey of 2-[[[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is RIQJKJODQQVKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN6O/c1-14(2)11-21-18(22-13-17(26)23(3)4)25-9-7-24(8-10-25)16-5-6-20-12-15(16)19/h5-6,12,14H,7-11,13H2,1-4H3,(H,21,22).
What are the key properties of 2-[[[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 380.92 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110049114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).