(E)-N-[[1-(aminomethyl)azetidin-3-yl]methyl]-4-(dimethylamino)but-2-enamide

C11H22N4O — CID 178118707

IUPAC(E)-N-[[1-(aminomethyl)azetidin-3-yl]methyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCC1CN(CN)C1
InChIInChI=1S/C11H22N4O/c1-14(2)5-3-4-11(16)13-6-10-7-15(8-10)9-12/h3-4,10H,5-9,12H2,1-2H3,(H,13,16)/b4-3+
InChIKeyXREWHKDSYBMLFE-ONEGZZNKSA-N
MW226.32 g/mol
LogP-0.93
Rot. Bonds6

About (E)-N-[[1-(aminomethyl)azetidin-3-yl]methyl]-4-(dimethylamino)but-2-enamide

(E)-N-[[1-(aminomethyl)azetidin-3-yl]methyl]-4-(dimethylamino)but-2-enamide (PubChem CID 178118707) has the molecular formula C11H22N4O and a molecular weight of 226.32 g/mol. Its IUPAC name is (E)-N-[[1-(aminomethyl)azetidin-3-yl]methyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[[1-(aminomethyl)azetidin-3-yl]methyl]-4-(dimethylamino)but-2-enamide
PubChem CID178118707
Molecular FormulaC11H22N4O
Molecular Weight226.32 g/mol
Exact Mass226.18
IUPAC Name(E)-N-[[1-(aminomethyl)azetidin-3-yl]methyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCC1CN(CN)C1
InChIInChI=1S/C11H22N4O/c1-14(2)5-3-4-11(16)13-6-10-7-15(8-10)9-12/h3-4,10H,5-9,12H2,1-2H3,(H,13,16)/b4-3+
InChIKeyXREWHKDSYBMLFE-ONEGZZNKSA-N
XLogP-0.93
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(azetidin-3-ylmethyl)-4-(dimethylamino)but-2-enamide
CID 178119672
tert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate
CID 178120021
(E)-N-[(1-methylazetidin-3-yl)methyl]but-2-enamide
CID 131242291
(E)-4-(dimethylamino)-N-[(3S)-piperidin-3-yl]but-2-enamide
CID 163525562
(E)-N-(4-acetamidobutyl)-4-(dimethylamino)but-2-enamide
CID 142551928
(E)-4-(dimethylamino)-N-[(4R)-4-(methylamino)pyrrolidin-3-yl]but-2-enamide
CID 134219753
1-[(E)-4-(dimethylamino)but-2-enoyl]azetidine-3-carbonitrile
CID 138042751
(E)-N-(cyclopropylmethyl)-5-methylhex-2-enamide
CID 134349628
(E)-4-(dimethylamino)but-2-enamide;methane
CID 155781638
4-(dimethylamino)but-2-enamide;hydrochloride
CID 175776064
(E)-1-[3-[(cyclohexylamino)methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 129306627
(E)-N-(cyclopropylmethyl)but-2-enamide
CID 22978312

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[1-(aminomethyl)azetidin-3-yl]methyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[[1-(aminomethyl)azetidin-3-yl]methyl]-4-(dimethylamino)but-2-enamide (CID 178118707) is (E)-N-[[1-(aminomethyl)azetidin-3-yl]methyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[[1-(aminomethyl)azetidin-3-yl]methyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[[1-(aminomethyl)azetidin-3-yl]methyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)NCC1CN(CN)C1.
What is the InChIKey of (E)-N-[[1-(aminomethyl)azetidin-3-yl]methyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is XREWHKDSYBMLFE-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H22N4O/c1-14(2)5-3-4-11(16)13-6-10-7-15(8-10)9-12/h3-4,10H,5-9,12H2,1-2H3,(H,13,16)/b4-3+.
What are the key properties of (E)-N-[[1-(aminomethyl)azetidin-3-yl]methyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[[1-(aminomethyl)azetidin-3-yl]methyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 226.32 g/mol, XLogP of -0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[1-(aminomethyl)azetidin-3-yl]methyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 178118707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).