butan-1-amine;ethane;2-(methylamino)-N-[2-[4-(methylaminomethyl)anilino]-2-oxoethyl]-3-phenylpropanamide

C26H43N5O2 — CID 169229746

IUPACbutan-1-amine;ethane;2-(methylamino)-N-[2-[4-(methylaminomethyl)anilino]-2-oxoethyl]-3-phenylpropanamide
SMILESCC.CCCCN.CNCc1ccc(NC(=O)CNC(=O)C(Cc2ccccc2)NC)cc1
InChIInChI=1S/C20H26N4O2.C4H11N.C2H6/c1-21-13-16-8-10-17(11-9-16)24-19(25)14-23-20(26)18(22-2)12-15-6-4-3-5-7-15;1-2-3-4-5;1-2/h3-11,18,21-22H,12-14H2,1-2H3,(H,23,26)(H,24,25);2-5H2,1H3;1-2H3
InChIKeyGSOGRRBEVQYXSY-UHFFFAOYSA-N
MW457.66 g/mol
LogP3.06
Rot. Bonds11

About butan-1-amine;ethane;2-(methylamino)-N-[2-[4-(methylaminomethyl)anilino]-2-oxoethyl]-3-phenylpropanamide

butan-1-amine;ethane;2-(methylamino)-N-[2-[4-(methylaminomethyl)anilino]-2-oxoethyl]-3-phenylpropanamide (PubChem CID 169229746) has the molecular formula C26H43N5O2 and a molecular weight of 457.66 g/mol. Its IUPAC name is butan-1-amine;ethane;2-(methylamino)-N-[2-[4-(methylaminomethyl)anilino]-2-oxoethyl]-3-phenylpropanamide.

Molecular Properties

Compound Namebutan-1-amine;ethane;2-(methylamino)-N-[2-[4-(methylaminomethyl)anilino]-2-oxoethyl]-3-phenylpropanamide
PubChem CID169229746
Molecular FormulaC26H43N5O2
Molecular Weight457.66 g/mol
Exact Mass457.34
IUPAC Namebutan-1-amine;ethane;2-(methylamino)-N-[2-[4-(methylaminomethyl)anilino]-2-oxoethyl]-3-phenylpropanamide
SMILESCC.CCCCN.CNCc1ccc(NC(=O)CNC(=O)C(Cc2ccccc2)NC)cc1
InChIInChI=1S/C20H26N4O2.C4H11N.C2H6/c1-21-13-16-8-10-17(11-9-16)24-19(25)14-23-20(26)18(22-2)12-15-6-4-3-5-7-15;1-2-3-4-5;1-2/h3-11,18,21-22H,12-14H2,1-2H3,(H,23,26)(H,24,25);2-5H2,1H3;1-2H3
InChIKeyGSOGRRBEVQYXSY-UHFFFAOYSA-N
XLogP3.06
TPSA108.28 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.66
LogP ≤ 53.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;3-methyl-2-(methylamino)-N-[2-[4-(methylaminomethyl)anilino]-2-oxoethyl]butanamide
CID 163289881
2-[[2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 70669722
ethane;2-formamido-N-[4-(methylaminomethyl)phenyl]acetamide;(2R)-N-methyl-1-phenylpropan-2-amine;propylurea
CID 171545608
3-methyl-2-(methylamino)-N-[2-[4-(methylaminomethyl)anilino]-2-oxoethyl]butanamide
CID 162518867
(2R)-N-ethyl-2-(methylamino)-3-phenylpropanamide
CID 10608375
(2S)-2-(methylamino)-N-[2-(methylamino)ethyl]-3-phenylpropanamide
CID 100959272
2-(methylamino)-N-[6-(methylamino)hexyl]-3-phenylpropanamide
CID 172626022
N-(4-butylphenyl)-2-(carbamoylamino)-3-phenylpropanamide
CID 43006853
(2S)-6-amino-2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-methyl-4-(4-methylanilino)-4-oxobutanoyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]hexanoic acid
CID 143947370
5-[[2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-N-pentylpentanamide
CID 171640025
N-[1-[[4-(butanoylamino)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 55847538
[4-[[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 163515152

Frequently Asked Questions

What is the IUPAC name of butan-1-amine;ethane;2-(methylamino)-N-[2-[4-(methylaminomethyl)anilino]-2-oxoethyl]-3-phenylpropanamide?
The IUPAC name of butan-1-amine;ethane;2-(methylamino)-N-[2-[4-(methylaminomethyl)anilino]-2-oxoethyl]-3-phenylpropanamide (CID 169229746) is butan-1-amine;ethane;2-(methylamino)-N-[2-[4-(methylaminomethyl)anilino]-2-oxoethyl]-3-phenylpropanamide.
What is the SMILES notation for butan-1-amine;ethane;2-(methylamino)-N-[2-[4-(methylaminomethyl)anilino]-2-oxoethyl]-3-phenylpropanamide?
The canonical SMILES for butan-1-amine;ethane;2-(methylamino)-N-[2-[4-(methylaminomethyl)anilino]-2-oxoethyl]-3-phenylpropanamide is CC.CCCCN.CNCc1ccc(NC(=O)CNC(=O)C(Cc2ccccc2)NC)cc1.
What is the InChIKey of butan-1-amine;ethane;2-(methylamino)-N-[2-[4-(methylaminomethyl)anilino]-2-oxoethyl]-3-phenylpropanamide?
The InChIKey is GSOGRRBEVQYXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2.C4H11N.C2H6/c1-21-13-16-8-10-17(11-9-16)24-19(25)14-23-20(26)18(22-2)12-15-6-4-3-5-7-15;1-2-3-4-5;1-2/h3-11,18,21-22H,12-14H2,1-2H3,(H,23,26)(H,24,25);2-5H2,1H3;1-2H3.
What are the key properties of butan-1-amine;ethane;2-(methylamino)-N-[2-[4-(methylaminomethyl)anilino]-2-oxoethyl]-3-phenylpropanamide?
butan-1-amine;ethane;2-(methylamino)-N-[2-[4-(methylaminomethyl)anilino]-2-oxoethyl]-3-phenylpropanamide has a molecular weight of 457.66 g/mol, XLogP of 3.06, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;ethane;2-(methylamino)-N-[2-[4-(methylaminomethyl)anilino]-2-oxoethyl]-3-phenylpropanamide is sourced from PubChem (CID 169229746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).