N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide

C25H35N3O3 — CID 4554119

IUPACN-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide
SMILESCOCCCN(CC(=O)N(Cc1cccn1Cc1ccccc1)C(C)C)C(=O)C1CC1
InChIInChI=1S/C25H35N3O3/c1-20(2)28(18-23-11-7-14-26(23)17-21-9-5-4-6-10-21)24(29)19-27(15-8-16-31-3)25(30)22-12-13-22/h4-7,9-11,14,20,22H,8,12-13,15-19H2,1-3H3
InChIKeyMGLYWEGBGTUTHM-UHFFFAOYSA-N
MW425.57 g/mol
LogP3.55
Rot. Bonds12

About N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide

N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide (PubChem CID 4554119) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide
PubChem CID4554119
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC NameN-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide
SMILESCOCCCN(CC(=O)N(Cc1cccn1Cc1ccccc1)C(C)C)C(=O)C1CC1
InChIInChI=1S/C25H35N3O3/c1-20(2)28(18-23-11-7-14-26(23)17-21-9-5-4-6-10-21)24(29)19-27(15-8-16-31-3)25(30)22-12-13-22/h4-7,9-11,14,20,22H,8,12-13,15-19H2,1-3H3
InChIKeyMGLYWEGBGTUTHM-UHFFFAOYSA-N
XLogP3.55
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.55
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-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)heptanamide
CID 4528927
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 3269455
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 3975085
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-propan-2-ylcyclopentanecarboxamide
CID 42776764
methyl 5-[[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-(2-methoxyethyl)amino]-5-oxopentanoate
CID 3454447
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide
CID 4044130
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)propanamide
CID 4241129
N-[(1-benzylpyrrol-2-yl)methyl]-2-methoxy-N-propan-2-ylacetamide
CID 810212
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butylcyclopropanecarboxamide
CID 3929682
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide
CID 3913591
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
CID 3348912

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide?
The IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide (CID 4554119) is N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide?
The canonical SMILES for N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide is COCCCN(CC(=O)N(Cc1cccn1Cc1ccccc1)C(C)C)C(=O)C1CC1.
What is the InChIKey of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide?
The InChIKey is MGLYWEGBGTUTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-20(2)28(18-23-11-7-14-26(23)17-21-9-5-4-6-10-21)24(29)19-27(15-8-16-31-3)25(30)22-12-13-22/h4-7,9-11,14,20,22H,8,12-13,15-19H2,1-3H3.
What are the key properties of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide?
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide has a molecular weight of 425.57 g/mol, XLogP of 3.55, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide is sourced from PubChem (CID 4554119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).