N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-prop-2-enylpropanamide

C23H30ClN3O2 — CID 3582941

IUPACN-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-prop-2-enylpropanamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)C(C)(C)CCl
InChIInChI=1S/C23H30ClN3O2/c1-5-13-26(22(29)23(2,3)18-24)17-21(28)27(15-19-10-7-6-8-11-19)16-20-12-9-14-25(20)4/h5-12,14H,1,13,15-18H2,2-4H3
InChIKeyPBKBLBVQVVLKAD-UHFFFAOYSA-N
MW415.97 g/mol
LogP3.83
Rot. Bonds10

About N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-prop-2-enylpropanamide

N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-prop-2-enylpropanamide (PubChem CID 3582941) has the molecular formula C23H30ClN3O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-prop-2-enylpropanamide.

Molecular Properties

Compound NameN-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-prop-2-enylpropanamide
PubChem CID3582941
Molecular FormulaC23H30ClN3O2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC NameN-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-prop-2-enylpropanamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)C(C)(C)CCl
InChIInChI=1S/C23H30ClN3O2/c1-5-13-26(22(29)23(2,3)18-24)17-21(28)27(15-19-10-7-6-8-11-19)16-20-12-9-14-25(20)4/h5-12,14H,1,13,15-18H2,2-4H3
InChIKeyPBKBLBVQVVLKAD-UHFFFAOYSA-N
XLogP3.83
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-prop-2-enylbenzamide
CID 4222095
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide
CID 42767385
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylbenzamide
CID 3255182
ethyl 4-[[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-4-oxobutanoate
CID 5161014
N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-enylamino]acetamide
CID 3932373
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-propylpropanamide
CID 3398275
N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-ethyl-N-prop-2-enylbenzamide
CID 42777086
tert-butyl N-[2-(dibenzylamino)-2-oxoethyl]-N-prop-2-enylcarbamate
CID 101196840
3-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propylpropanamide
CID 4315204
N-[(1-methylpyrrol-2-yl)methyl]-2,2-diphenyl-N-prop-2-enylacetamide
CID 42759925
2-[acetyl(2-methylpropyl)amino]-N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3672152
(E)-N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylprop-2-enamide
CID 42777082

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-prop-2-enylpropanamide?
The IUPAC name of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-prop-2-enylpropanamide (CID 3582941) is N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-prop-2-enylpropanamide.
What is the SMILES notation for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-prop-2-enylpropanamide?
The canonical SMILES for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-prop-2-enylpropanamide is C=CCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)C(C)(C)CCl.
What is the InChIKey of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-prop-2-enylpropanamide?
The InChIKey is PBKBLBVQVVLKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O2/c1-5-13-26(22(29)23(2,3)18-24)17-21(28)27(15-19-10-7-6-8-11-19)16-20-12-9-14-25(20)4/h5-12,14H,1,13,15-18H2,2-4H3.
What are the key properties of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-prop-2-enylpropanamide?
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-prop-2-enylpropanamide has a molecular weight of 415.97 g/mol, XLogP of 3.83, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-prop-2-enylpropanamide is sourced from PubChem (CID 3582941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).