N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methoxypropyl)benzamide

C22H28FN3O3 — CID 4033820

IUPACN-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methoxypropyl)benzamide
SMILESCOCCCN(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)c1ccccc1F
InChIInChI=1S/C22H28FN3O3/c1-24-12-5-7-18(24)15-26(17-10-11-17)21(27)16-25(13-6-14-29-2)22(28)19-8-3-4-9-20(19)23/h3-5,7-9,12,17H,6,10-11,13-16H2,1-2H3
InChIKeyJLJUPAFSVOKDFB-UHFFFAOYSA-N
MW401.48 g/mol
LogP2.83
Rot. Bonds10

About N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methoxypropyl)benzamide

N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methoxypropyl)benzamide (PubChem CID 4033820) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound NameN-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methoxypropyl)benzamide
PubChem CID4033820
Molecular FormulaC22H28FN3O3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC NameN-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methoxypropyl)benzamide
SMILESCOCCCN(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)c1ccccc1F
InChIInChI=1S/C22H28FN3O3/c1-24-12-5-7-18(24)15-26(17-10-11-17)21(27)16-25(13-6-14-29-2)22(28)19-8-3-4-9-20(19)23/h3-5,7-9,12,17H,6,10-11,13-16H2,1-2H3
InChIKeyJLJUPAFSVOKDFB-UHFFFAOYSA-N
XLogP2.83
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide
CID 4237806
(2R)-2-chloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)propanamide
CID 7216924
3-bromo-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 4043231
(E)-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-phenylprop-2-enamide
CID 6079423
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 5222345
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)adamantane-1-carboxamide
CID 3470334
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 42767866
3,5-dichloro-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 4212133
N-(3-ethoxypropyl)-2-methoxy-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 3393516
N-cyclopropyl-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3939235
(E)-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide
CID 42767862
N-cyclopropyl-2-[2-methoxyethyl-(2-phenylmethoxyacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42767861

Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methoxypropyl)benzamide?
The IUPAC name of N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methoxypropyl)benzamide (CID 4033820) is N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methoxypropyl)benzamide?
The canonical SMILES for N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methoxypropyl)benzamide is COCCCN(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)c1ccccc1F.
What is the InChIKey of N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methoxypropyl)benzamide?
The InChIKey is JLJUPAFSVOKDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3/c1-24-12-5-7-18(24)15-26(17-10-11-17)21(27)16-25(13-6-14-29-2)22(28)19-8-3-4-9-20(19)23/h3-5,7-9,12,17H,6,10-11,13-16H2,1-2H3.
What are the key properties of N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methoxypropyl)benzamide?
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methoxypropyl)benzamide has a molecular weight of 401.48 g/mol, XLogP of 2.83, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 4033820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).