2-amino-N-methyl-N-[[3-[(Z,1Z)-1-[1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]ethylimino]but-2-en-2-yl]phenyl]methyl]acetamide

C28H45N5O — CID 88961759

IUPAC2-amino-N-methyl-N-[[3-[(Z,1Z)-1-[1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]ethylimino]but-2-en-2-yl]phenyl]methyl]acetamide
SMILESC/C=C(\C=N/C(C)N1CCC(CCN2CCCCC2)CC1)c1cccc(CN(C)C(=O)CN)c1
InChIInChI=1S/C28H45N5O/c1-4-26(27-10-8-9-25(19-27)22-31(3)28(34)20-29)21-30-23(2)33-17-12-24(13-18-33)11-16-32-14-6-5-7-15-32/h4,8-10,19,21,23-24H,5-7,11-18,20,22,29H2,1-3H3/b26-4+,30-21-
InChIKeyZCFFVCUXPQYPCZ-PKBDSHRPSA-N
MW467.70 g/mol
LogP4.01
Rot. Bonds10

About 2-amino-N-methyl-N-[[3-[(Z,1Z)-1-[1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]ethylimino]but-2-en-2-yl]phenyl]methyl]acetamide

2-amino-N-methyl-N-[[3-[(Z,1Z)-1-[1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]ethylimino]but-2-en-2-yl]phenyl]methyl]acetamide (PubChem CID 88961759) has the molecular formula C28H45N5O and a molecular weight of 467.70 g/mol. Its IUPAC name is 2-amino-N-methyl-N-[[3-[(Z,1Z)-1-[1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]ethylimino]but-2-en-2-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-amino-N-methyl-N-[[3-[(Z,1Z)-1-[1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]ethylimino]but-2-en-2-yl]phenyl]methyl]acetamide
PubChem CID88961759
Molecular FormulaC28H45N5O
Molecular Weight467.70 g/mol
Exact Mass467.36
IUPAC Name2-amino-N-methyl-N-[[3-[(Z,1Z)-1-[1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]ethylimino]but-2-en-2-yl]phenyl]methyl]acetamide
SMILESC/C=C(\C=N/C(C)N1CCC(CCN2CCCCC2)CC1)c1cccc(CN(C)C(=O)CN)c1
InChIInChI=1S/C28H45N5O/c1-4-26(27-10-8-9-25(19-27)22-31(3)28(34)20-29)21-30-23(2)33-17-12-24(13-18-33)11-16-32-14-6-5-7-15-32/h4,8-10,19,21,23-24H,5-7,11-18,20,22,29H2,1-3H3/b26-4+,30-21-
InChIKeyZCFFVCUXPQYPCZ-PKBDSHRPSA-N
XLogP4.01
TPSA65.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.70
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-N-methyl-N-[[3-[(Z,1Z)-1-[1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]ethylimino]but-2-en-2-yl]phenyl]methyl]acetamide with MolForge

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Related Compounds

2-amino-N-methyl-N-[[3-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]acetamide
CID 70571684
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CID 70583070
2-amino-N-[[3-[4-[4-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-N-methylacetamide
CID 70572134
2-amino-N-methyl-N-[[3-[2-(4-propylpiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl]acetamide
CID 70572228
3-[[2-piperidin-1-ylethyl(propyl)amino]methyl]benzoic acid
CID 122034203
2-amino-N-[[3-[4-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-N-methylacetamide
CID 70572111
2-amino-N-[[3-[4-(2-cyclopentylacetyl)phenyl]phenyl]methyl]-N-methylacetamide
CID 153179413
2-amino-N-[[3-[2-[4-(2-methoxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]-N-methylacetamide
CID 70572185
3-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]benzenecarboximidamide
CID 63207200
N-[2-[cyclopropyl(methyl)amino]ethyl]-N-methyl-3-(piperidin-1-ylmethyl)benzamide
CID 122152760
[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone;hydrochloride
CID 52985386
N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-(thian-4-yl)acetamide
CID 83135893

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-methyl-N-[[3-[(Z,1Z)-1-[1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]ethylimino]but-2-en-2-yl]phenyl]methyl]acetamide?
The IUPAC name of 2-amino-N-methyl-N-[[3-[(Z,1Z)-1-[1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]ethylimino]but-2-en-2-yl]phenyl]methyl]acetamide (CID 88961759) is 2-amino-N-methyl-N-[[3-[(Z,1Z)-1-[1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]ethylimino]but-2-en-2-yl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-amino-N-methyl-N-[[3-[(Z,1Z)-1-[1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]ethylimino]but-2-en-2-yl]phenyl]methyl]acetamide?
The canonical SMILES for 2-amino-N-methyl-N-[[3-[(Z,1Z)-1-[1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]ethylimino]but-2-en-2-yl]phenyl]methyl]acetamide is C/C=C(\C=N/C(C)N1CCC(CCN2CCCCC2)CC1)c1cccc(CN(C)C(=O)CN)c1.
What is the InChIKey of 2-amino-N-methyl-N-[[3-[(Z,1Z)-1-[1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]ethylimino]but-2-en-2-yl]phenyl]methyl]acetamide?
The InChIKey is ZCFFVCUXPQYPCZ-PKBDSHRPSA-N. The full InChI is InChI=1S/C28H45N5O/c1-4-26(27-10-8-9-25(19-27)22-31(3)28(34)20-29)21-30-23(2)33-17-12-24(13-18-33)11-16-32-14-6-5-7-15-32/h4,8-10,19,21,23-24H,5-7,11-18,20,22,29H2,1-3H3/b26-4+,30-21-.
What are the key properties of 2-amino-N-methyl-N-[[3-[(Z,1Z)-1-[1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]ethylimino]but-2-en-2-yl]phenyl]methyl]acetamide?
2-amino-N-methyl-N-[[3-[(Z,1Z)-1-[1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]ethylimino]but-2-en-2-yl]phenyl]methyl]acetamide has a molecular weight of 467.70 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-methyl-N-[[3-[(Z,1Z)-1-[1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]ethylimino]but-2-en-2-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 88961759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).