N-tert-butyl-2-[2-methoxyethyl-(2-phenoxyacetyl)amino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide

C30H39N3O4 — CID 3993071

IUPACN-tert-butyl-2-[2-methoxyethyl-(2-phenoxyacetyl)amino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide
SMILESCOCCN(CC(=O)N(Cc1cccn1Cc1cccc(C)c1)C(C)(C)C)C(=O)COc1ccccc1
InChIInChI=1S/C30H39N3O4/c1-24-11-9-12-25(19-24)20-31-16-10-13-26(31)21-33(30(2,3)4)28(34)22-32(17-18-36-5)29(35)23-37-27-14-7-6-8-15-27/h6-16,19H,17-18,20-23H2,1-5H3
InChIKeyYFWKQAFLQMYYAY-UHFFFAOYSA-N
MW505.66 g/mol
LogP4.53
Rot. Bonds12

About N-tert-butyl-2-[2-methoxyethyl-(2-phenoxyacetyl)amino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide

N-tert-butyl-2-[2-methoxyethyl-(2-phenoxyacetyl)amino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide (PubChem CID 3993071) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is N-tert-butyl-2-[2-methoxyethyl-(2-phenoxyacetyl)amino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[2-methoxyethyl-(2-phenoxyacetyl)amino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide
PubChem CID3993071
Molecular FormulaC30H39N3O4
Molecular Weight505.66 g/mol
Exact Mass505.29
IUPAC NameN-tert-butyl-2-[2-methoxyethyl-(2-phenoxyacetyl)amino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide
SMILESCOCCN(CC(=O)N(Cc1cccn1Cc1cccc(C)c1)C(C)(C)C)C(=O)COc1ccccc1
InChIInChI=1S/C30H39N3O4/c1-24-11-9-12-25(19-24)20-31-16-10-13-26(31)21-33(30(2,3)4)28(34)22-32(17-18-36-5)29(35)23-37-27-14-7-6-8-15-27/h6-16,19H,17-18,20-23H2,1-5H3
InChIKeyYFWKQAFLQMYYAY-UHFFFAOYSA-N
XLogP4.53
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-N-(2-methoxyethyl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 3665471
N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide
CID 3927256
(3S)-N-(2-methoxyethyl)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide
CID 7347806
N-(3-methoxypropyl)-2-phenoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]acetamide
CID 3295927
4-butyl-N-[2-[tert-butyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42664478
3,5-dimethoxy-N-(2-methoxyethyl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 5110033
N-[2-[tert-butyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide
CID 42664463
N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide
CID 3684335
N-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide
CID 3527411
N-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[3-methylbutyl-(2-phenoxyacetyl)amino]acetamide
CID 3421535
N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)naphthalene-2-carboxamide
CID 3392839
N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-phenoxy-N-prop-2-enylacetamide
CID 4317617

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-methoxyethyl-(2-phenoxyacetyl)amino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide?
The IUPAC name of N-tert-butyl-2-[2-methoxyethyl-(2-phenoxyacetyl)amino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide (CID 3993071) is N-tert-butyl-2-[2-methoxyethyl-(2-phenoxyacetyl)amino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[2-methoxyethyl-(2-phenoxyacetyl)amino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[2-methoxyethyl-(2-phenoxyacetyl)amino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide is COCCN(CC(=O)N(Cc1cccn1Cc1cccc(C)c1)C(C)(C)C)C(=O)COc1ccccc1.
What is the InChIKey of N-tert-butyl-2-[2-methoxyethyl-(2-phenoxyacetyl)amino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide?
The InChIKey is YFWKQAFLQMYYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-24-11-9-12-25(19-24)20-31-16-10-13-26(31)21-33(30(2,3)4)28(34)22-32(17-18-36-5)29(35)23-37-27-14-7-6-8-15-27/h6-16,19H,17-18,20-23H2,1-5H3.
What are the key properties of N-tert-butyl-2-[2-methoxyethyl-(2-phenoxyacetyl)amino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide?
N-tert-butyl-2-[2-methoxyethyl-(2-phenoxyacetyl)amino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide has a molecular weight of 505.66 g/mol, XLogP of 4.53, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[2-methoxyethyl-(2-phenoxyacetyl)amino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide is sourced from PubChem (CID 3993071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).