trans-(1R,2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylcyclopropane-1-carboxamide

C25H35N3O3 — CID 11897723

IUPACtrans-(1R,2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylcyclopropane-1-carboxamide
SMILESCCCCN(Cc1cccn1C)C(=O)CN(CCOC)C(=O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C25H35N3O3/c1-4-5-14-27(18-21-12-9-13-26(21)2)24(29)19-28(15-16-31-3)25(30)23-17-22(23)20-10-7-6-8-11-20/h6-13,22-23H,4-5,14-19H2,1-3H3/t22-,23+/m0/s1
InChIKeyXBKQSYLCNAWFJR-XZOQPEGZSA-N
MW425.57 g/mol
LogP3.43
Rot. Bonds12

About trans-(1R,2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylcyclopropane-1-carboxamide (PubChem CID 11897723) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is trans-(1R,2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylcyclopropane-1-carboxamide
PubChem CID11897723
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Nametrans-(1R,2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylcyclopropane-1-carboxamide
SMILESCCCCN(Cc1cccn1C)C(=O)CN(CCOC)C(=O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C25H35N3O3/c1-4-5-14-27(18-21-12-9-13-26(21)2)24(29)19-28(15-16-31-3)25(30)23-17-22(23)20-10-7-6-8-11-20/h6-13,22-23H,4-5,14-19H2,1-3H3/t22-,23+/m0/s1
InChIKeyXBKQSYLCNAWFJR-XZOQPEGZSA-N
XLogP3.43
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 ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylcyclopropane-1-carboxamide
CID 4018856
N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide
CID 3366824
cis-(1S,2R)-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide
CID 11894178
2-[butyl(phenylcarbamoyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3460069
N-butyl-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]adamantane-1-carboxamide
CID 3458487
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 42767486
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-phenylcyclopropane-1-carboxamide
CID 3902586
2-[acetyl(3-methoxypropyl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4286427
N-butyl-4-methoxy-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4289174
2-[benzylcarbamoyl(2-methoxyethyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3290612
N-(3-methoxypropyl)-N-[(1-methylpyrrol-2-yl)methyl]dodecanamide
CID 42759885
2-[butyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3365022

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylcyclopropane-1-carboxamide (CID 11897723) is trans-(1R,2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylcyclopropane-1-carboxamide is CCCCN(Cc1cccn1C)C(=O)CN(CCOC)C(=O)[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of trans-(1R,2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylcyclopropane-1-carboxamide?
The InChIKey is XBKQSYLCNAWFJR-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-4-5-14-27(18-21-12-9-13-26(21)2)24(29)19-28(15-16-31-3)25(30)23-17-22(23)20-10-7-6-8-11-20/h6-13,22-23H,4-5,14-19H2,1-3H3/t22-,23+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylcyclopropane-1-carboxamide has a molecular weight of 425.57 g/mol, XLogP of 3.43, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 11897723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).