N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-but-3-enoxybenzamide

C24H29N3O3 — CID 58867337

IUPACN-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-but-3-enoxybenzamide
SMILESC=CCCOc1ccc(C(=O)Nc2ccc(N3CCC(N(C)C(C)=O)C3)cc2)cc1
InChIInChI=1S/C24H29N3O3/c1-4-5-16-30-23-12-6-19(7-13-23)24(29)25-20-8-10-21(11-9-20)27-15-14-22(17-27)26(3)18(2)28/h4,6-13,22H,1,5,14-17H2,2-3H3,(H,25,29)
InChIKeyNTLMASLAYNQPCQ-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.95
Rot. Bonds8

About N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-but-3-enoxybenzamide

N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-but-3-enoxybenzamide (PubChem CID 58867337) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-but-3-enoxybenzamide.

Molecular Properties

Compound NameN-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-but-3-enoxybenzamide
PubChem CID58867337
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC NameN-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-but-3-enoxybenzamide
SMILESC=CCCOc1ccc(C(=O)Nc2ccc(N3CCC(N(C)C(C)=O)C3)cc2)cc1
InChIInChI=1S/C24H29N3O3/c1-4-5-16-30-23-12-6-19(7-13-23)24(29)25-20-8-10-21(11-9-20)27-15-14-22(17-27)26(3)18(2)28/h4,6-13,22H,1,5,14-17H2,2-3H3,(H,25,29)
InChIKeyNTLMASLAYNQPCQ-UHFFFAOYSA-N
XLogP3.95
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-cyclohex-2-en-1-yloxybenzamide
CID 58867223
4-(cyclohexylmethoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867737
4-ethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559078
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(benzenesulfonyl)benzamide
CID 67147935
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-2-[4-(2-methylpropoxy)phenyl]acetamide
CID 58867261
4-benzamido-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867650
N-(4-but-3-enoxyphenyl)acetamide
CID 11195080
N-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen
CID 157427335
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-ethyl-4-phenylbenzamide
CID 58866504
N-(4-piperidin-1-ylphenyl)-4-prop-2-enoxybenzamide
CID 39693235
N-[4-(3-methoxyazetidin-1-yl)phenyl]-4-(2-methoxyethoxy)benzamide
CID 91814615
4-(cyclopropanecarbonylamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867523

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-but-3-enoxybenzamide?
The IUPAC name of N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-but-3-enoxybenzamide (CID 58867337) is N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-but-3-enoxybenzamide.
What is the SMILES notation for N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-but-3-enoxybenzamide?
The canonical SMILES for N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-but-3-enoxybenzamide is C=CCCOc1ccc(C(=O)Nc2ccc(N3CCC(N(C)C(C)=O)C3)cc2)cc1.
What is the InChIKey of N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-but-3-enoxybenzamide?
The InChIKey is NTLMASLAYNQPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-4-5-16-30-23-12-6-19(7-13-23)24(29)25-20-8-10-21(11-9-20)27-15-14-22(17-27)26(3)18(2)28/h4,6-13,22H,1,5,14-17H2,2-3H3,(H,25,29).
What are the key properties of N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-but-3-enoxybenzamide?
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-but-3-enoxybenzamide has a molecular weight of 407.51 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-but-3-enoxybenzamide is sourced from PubChem (CID 58867337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).