2-(dimethylamino)-N-(3-methoxypropyl)-5-(3-phenylprop-2-enoylamino)benzamide

C22H27N3O3 — CID 5160037

IUPAC2-(dimethylamino)-N-(3-methoxypropyl)-5-(3-phenylprop-2-enoylamino)benzamide
SMILESCOCCCNC(=O)c1cc(NC(=O)C=Cc2ccccc2)ccc1N(C)C
InChIInChI=1S/C22H27N3O3/c1-25(2)20-12-11-18(16-19(20)22(27)23-14-7-15-28-3)24-21(26)13-10-17-8-5-4-6-9-17/h4-6,8-13,16H,7,14-15H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyIFMFRTHNIREQEX-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.17
Rot. Bonds9

About 2-(dimethylamino)-N-(3-methoxypropyl)-5-(3-phenylprop-2-enoylamino)benzamide

2-(dimethylamino)-N-(3-methoxypropyl)-5-(3-phenylprop-2-enoylamino)benzamide (PubChem CID 5160037) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-(dimethylamino)-N-(3-methoxypropyl)-5-(3-phenylprop-2-enoylamino)benzamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-(3-methoxypropyl)-5-(3-phenylprop-2-enoylamino)benzamide
PubChem CID5160037
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name2-(dimethylamino)-N-(3-methoxypropyl)-5-(3-phenylprop-2-enoylamino)benzamide
SMILESCOCCCNC(=O)c1cc(NC(=O)C=Cc2ccccc2)ccc1N(C)C
InChIInChI=1S/C22H27N3O3/c1-25(2)20-12-11-18(16-19(20)22(27)23-14-7-15-28-3)24-21(26)13-10-17-8-5-4-6-9-17/h4-6,8-13,16H,7,14-15H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyIFMFRTHNIREQEX-UHFFFAOYSA-N
XLogP3.17
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.17
H-Bond Donors ≤ 52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)-5-(hexanoylamino)-N-(3-methoxypropyl)benzamide
CID 3535205
2-(dimethylamino)-N-(3-methoxypropyl)-5-[[(2S)-2-phenylbutanoyl]amino]benzamide
CID 7230247
5-[(3,4-dichlorophenyl)carbamoylamino]-2-(dimethylamino)-N-(3-methoxypropyl)benzamide
CID 4002462
5-(cyclopropanecarbonylamino)-2-(dimethylamino)-N-(3-methoxypropyl)benzamide
CID 42747574
5-(butylcarbamoylamino)-2-(dimethylamino)-N-(2-methoxyethyl)benzamide
CID 3667525
N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 42757196
2-(dimethylamino)-N-(3-methoxypropyl)-5-[(4-nitrobenzoyl)amino]benzamide
CID 3938181
2-(dimethylamino)-5-[[(2S)-2-ethylhexanoyl]amino]-N-(3-methoxypropyl)benzamide
CID 7356631
N-(3-ethoxypropyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 55801583
2-(dimethylamino)-N-(3-methoxypropyl)-5-[[(3R)-3,5,5-trimethylhexanoyl]amino]benzamide
CID 7356424
2-(dimethylamino)-N-(2-methoxyethyl)-5-[(4-methylbenzoyl)amino]benzamide
CID 4036231
2-(dimethylamino)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(1-phenylethyl)benzamide
CID 42755956

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-(3-methoxypropyl)-5-(3-phenylprop-2-enoylamino)benzamide?
The IUPAC name of 2-(dimethylamino)-N-(3-methoxypropyl)-5-(3-phenylprop-2-enoylamino)benzamide (CID 5160037) is 2-(dimethylamino)-N-(3-methoxypropyl)-5-(3-phenylprop-2-enoylamino)benzamide.
What is the SMILES notation for 2-(dimethylamino)-N-(3-methoxypropyl)-5-(3-phenylprop-2-enoylamino)benzamide?
The canonical SMILES for 2-(dimethylamino)-N-(3-methoxypropyl)-5-(3-phenylprop-2-enoylamino)benzamide is COCCCNC(=O)c1cc(NC(=O)C=Cc2ccccc2)ccc1N(C)C.
What is the InChIKey of 2-(dimethylamino)-N-(3-methoxypropyl)-5-(3-phenylprop-2-enoylamino)benzamide?
The InChIKey is IFMFRTHNIREQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-25(2)20-12-11-18(16-19(20)22(27)23-14-7-15-28-3)24-21(26)13-10-17-8-5-4-6-9-17/h4-6,8-13,16H,7,14-15H2,1-3H3,(H,23,27)(H,24,26).
What are the key properties of 2-(dimethylamino)-N-(3-methoxypropyl)-5-(3-phenylprop-2-enoylamino)benzamide?
2-(dimethylamino)-N-(3-methoxypropyl)-5-(3-phenylprop-2-enoylamino)benzamide has a molecular weight of 381.48 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-(3-methoxypropyl)-5-(3-phenylprop-2-enoylamino)benzamide is sourced from PubChem (CID 5160037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).