N-[2-[[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide

C21H33Cl2N5O — CID 111994673

IUPACN-[2-[[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
SMILESCCN/C(=N\CCNC(=O)C(C)C)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C21H33Cl2N5O/c1-4-24-21(26-10-9-25-20(29)15(2)3)27-17-7-11-28(12-8-17)14-16-5-6-18(22)19(23)13-16/h5-6,13,15,17H,4,7-12,14H2,1-3H3,(H,25,29)(H2,24,26,27)
InChIKeyBDOQVYZUITUOCK-UHFFFAOYSA-N
MW442.44 g/mol
LogP3.29
Rot. Bonds8

About N-[2-[[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide

N-[2-[[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide (PubChem CID 111994673) has the molecular formula C21H33Cl2N5O and a molecular weight of 442.44 g/mol. Its IUPAC name is N-[2-[[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
PubChem CID111994673
Molecular FormulaC21H33Cl2N5O
Molecular Weight442.44 g/mol
Exact Mass441.21
IUPAC NameN-[2-[[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
SMILESCCN/C(=N\CCNC(=O)C(C)C)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C21H33Cl2N5O/c1-4-24-21(26-10-9-25-20(29)15(2)3)27-17-7-11-28(12-8-17)14-16-5-6-18(22)19(23)13-16/h5-6,13,15,17H,4,7-12,14H2,1-3H3,(H,25,29)(H2,24,26,27)
InChIKeyBDOQVYZUITUOCK-UHFFFAOYSA-N
XLogP3.29
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
CID 111989677
N-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111991478
N-[2-[[ethylamino-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide
CID 111990343
N-[2-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111923190
(2R)-2-amino-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]propanamide;dihydrochloride
CID 119883495
N-[2-[[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111992910
N-[2-[[[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111989722
N-[2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 110986633
N-[2-[[ethylamino-[[1-(6-methyl-2-pyridinyl)piperidin-4-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide
CID 111995395
N-[2-[[[[1-(2-chlorophenyl)piperidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111994444
N-[2-[[ethylamino-[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111993158
N-[2-[[ethylamino-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111993491

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide (CID 111994673) is N-[2-[[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide is CCN/C(=N\CCNC(=O)C(C)C)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[2-[[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide?
The InChIKey is BDOQVYZUITUOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33Cl2N5O/c1-4-24-21(26-10-9-25-20(29)15(2)3)27-17-7-11-28(12-8-17)14-16-5-6-18(22)19(23)13-16/h5-6,13,15,17H,4,7-12,14H2,1-3H3,(H,25,29)(H2,24,26,27).
What are the key properties of N-[2-[[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide?
N-[2-[[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide has a molecular weight of 442.44 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 111994673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).