N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3-methoxy-N-(2-methoxyethyl)benzamide

C28H35N3O4 — CID 5026645

IUPACN-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3-methoxy-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CC(=O)N(Cc1cccn1Cc1ccccc1)C(C)C)C(=O)c1cccc(OC)c1
InChIInChI=1S/C28H35N3O4/c1-22(2)31(20-25-13-9-15-29(25)19-23-10-6-5-7-11-23)27(32)21-30(16-17-34-3)28(33)24-12-8-14-26(18-24)35-4/h5-15,18,22H,16-17,19-21H2,1-4H3
InChIKeyAKSTVVFIHAEBKI-UHFFFAOYSA-N
MW477.61 g/mol
LogP4.07
Rot. Bonds12

About N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3-methoxy-N-(2-methoxyethyl)benzamide

N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3-methoxy-N-(2-methoxyethyl)benzamide (PubChem CID 5026645) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3-methoxy-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3-methoxy-N-(2-methoxyethyl)benzamide
PubChem CID5026645
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC NameN-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3-methoxy-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CC(=O)N(Cc1cccn1Cc1ccccc1)C(C)C)C(=O)c1cccc(OC)c1
InChIInChI=1S/C28H35N3O4/c1-22(2)31(20-25-13-9-15-29(25)19-23-10-6-5-7-11-23)27(32)21-30(16-17-34-3)28(33)24-12-8-14-26(18-24)35-4/h5-15,18,22H,16-17,19-21H2,1-4H3
InChIKeyAKSTVVFIHAEBKI-UHFFFAOYSA-N
XLogP4.07
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 3975085
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-methoxybenzamide
CID 42776781
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide
CID 3913591
N-[(1-benzylpyrrol-2-yl)methyl]-3-methoxy-N-propan-2-ylbenzamide
CID 3550888
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 3269455
N-[(1-benzylpyrrol-2-yl)methyl]-2-[dimethylcarbamoyl(2-methoxyethyl)amino]-N-propan-2-ylacetamide
CID 3920695
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclohexyl-3-methoxybenzamide
CID 42776780
N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-bromo-N-(2-methoxyethyl)benzamide
CID 42776833
methyl 5-[[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-(2-methoxyethyl)amino]-5-oxopentanoate
CID 3454447
N-benzyl-3-methoxy-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3975484
N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide
CID 3946371
3-methoxy-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide
CID 3624301

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3-methoxy-N-(2-methoxyethyl)benzamide?
The IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3-methoxy-N-(2-methoxyethyl)benzamide (CID 5026645) is N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3-methoxy-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3-methoxy-N-(2-methoxyethyl)benzamide?
The canonical SMILES for N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3-methoxy-N-(2-methoxyethyl)benzamide is COCCN(CC(=O)N(Cc1cccn1Cc1ccccc1)C(C)C)C(=O)c1cccc(OC)c1.
What is the InChIKey of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3-methoxy-N-(2-methoxyethyl)benzamide?
The InChIKey is AKSTVVFIHAEBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-22(2)31(20-25-13-9-15-29(25)19-23-10-6-5-7-11-23)27(32)21-30(16-17-34-3)28(33)24-12-8-14-26(18-24)35-4/h5-15,18,22H,16-17,19-21H2,1-4H3.
What are the key properties of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3-methoxy-N-(2-methoxyethyl)benzamide?
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3-methoxy-N-(2-methoxyethyl)benzamide has a molecular weight of 477.61 g/mol, XLogP of 4.07, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3-methoxy-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 5026645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).