3-[3-(4-aminobutoxy)propylamino]-N-[2-[[formamido(methyl)amino]methyl]-3-formylphenyl]propanamide

C20H33N5O4 — CID 156882816

IUPAC3-[3-(4-aminobutoxy)propylamino]-N-[2-[[formamido(methyl)amino]methyl]-3-formylphenyl]propanamide
SMILESCN(Cc1c(C=O)cccc1NC(=O)CCNCCCOCCCCN)NC=O
InChIInChI=1S/C20H33N5O4/c1-25(23-16-27)14-18-17(15-26)6-4-7-19(18)24-20(28)8-11-22-10-5-13-29-12-3-2-9-21/h4,6-7,15-16,22H,2-3,5,8-14,21H2,1H3,(H,23,27)(H,24,28)
InChIKeyZPWDQALQBAYAJJ-UHFFFAOYSA-N
MW407.52 g/mol
LogP0.66
Rot. Bonds17

About 3-[3-(4-aminobutoxy)propylamino]-N-[2-[[formamido(methyl)amino]methyl]-3-formylphenyl]propanamide

3-[3-(4-aminobutoxy)propylamino]-N-[2-[[formamido(methyl)amino]methyl]-3-formylphenyl]propanamide (PubChem CID 156882816) has the molecular formula C20H33N5O4 and a molecular weight of 407.52 g/mol. Its IUPAC name is 3-[3-(4-aminobutoxy)propylamino]-N-[2-[[formamido(methyl)amino]methyl]-3-formylphenyl]propanamide.

Molecular Properties

Compound Name3-[3-(4-aminobutoxy)propylamino]-N-[2-[[formamido(methyl)amino]methyl]-3-formylphenyl]propanamide
PubChem CID156882816
Molecular FormulaC20H33N5O4
Molecular Weight407.52 g/mol
Exact Mass407.25
IUPAC Name3-[3-(4-aminobutoxy)propylamino]-N-[2-[[formamido(methyl)amino]methyl]-3-formylphenyl]propanamide
SMILESCN(Cc1c(C=O)cccc1NC(=O)CCNCCCOCCCCN)NC=O
InChIInChI=1S/C20H33N5O4/c1-25(23-16-27)14-18-17(15-26)6-4-7-19(18)24-20(28)8-11-22-10-5-13-29-12-3-2-9-21/h4,6-7,15-16,22H,2-3,5,8-14,21H2,1H3,(H,23,27)(H,24,28)
InChIKeyZPWDQALQBAYAJJ-UHFFFAOYSA-N
XLogP0.66
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-formyl-4-[[2-formyl-6-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]propanoylamino]phenyl]methyl-methylamino]pentanamide
CID 166715214
N-[3-formyl-2-[[methyl(5-oxopentan-2-yl)amino]methyl]phenyl]-3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]propanamide
CID 166714864
2-[2-[2-(ethenylamino)ethoxy]ethylamino]-N-[3-formyl-2-[[methyl(pentan-2-yl)amino]methyl]phenyl]acetamide
CID 166714865
6-[2-[2-[6-(3,4-dihydro-2H-chromen-6-yloxy)hexoxy]ethoxy]ethoxy]-N-[3-formyl-2-[[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]phenyl]hexanamide
CID 170004383
2-[2-[2-[amino-[(Z)-2-amino-3-formamidoprop-1-enyl]amino]ethylamino]ethoxy]-N-[3-formyl-2-[[methyl(pentan-2-yl)amino]methyl]phenyl]acetamide
CID 156882699
4-[2-[2-[6-[3-[(1R)-1-[N-fluoro-3-[N'-(pyridin-4-ylmethyl)carbamimidoyl]anilino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]-N-[3-formyl-2-[[methyl-(pentanoylamino)amino]methyl]phenyl]butanamide;formaldehyde;methanimine;piperidin-4-amine
CID 170765954
N-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]propanamide;ethane
CID 153393794
8-amino-N-[2-[[(5-formamido-5-oxopentan-2-yl)-formylamino]methyl]-3-methylphenyl]octanamide
CID 145256174
methyl 3-[3-[3-(dimethylamino)propylamino]propanoylamino]benzoate
CID 109017143
N-(3-methoxyphenyl)-3-(3-methoxypropylamino)propanamide
CID 109015598
4-amino-N-[2-(methoxymethyl)phenyl]butanamide
CID 43701002
methyl 2-(7-aminoheptanoylamino)benzoate
CID 43579295

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-aminobutoxy)propylamino]-N-[2-[[formamido(methyl)amino]methyl]-3-formylphenyl]propanamide?
The IUPAC name of 3-[3-(4-aminobutoxy)propylamino]-N-[2-[[formamido(methyl)amino]methyl]-3-formylphenyl]propanamide (CID 156882816) is 3-[3-(4-aminobutoxy)propylamino]-N-[2-[[formamido(methyl)amino]methyl]-3-formylphenyl]propanamide.
What is the SMILES notation for 3-[3-(4-aminobutoxy)propylamino]-N-[2-[[formamido(methyl)amino]methyl]-3-formylphenyl]propanamide?
The canonical SMILES for 3-[3-(4-aminobutoxy)propylamino]-N-[2-[[formamido(methyl)amino]methyl]-3-formylphenyl]propanamide is CN(Cc1c(C=O)cccc1NC(=O)CCNCCCOCCCCN)NC=O.
What is the InChIKey of 3-[3-(4-aminobutoxy)propylamino]-N-[2-[[formamido(methyl)amino]methyl]-3-formylphenyl]propanamide?
The InChIKey is ZPWDQALQBAYAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O4/c1-25(23-16-27)14-18-17(15-26)6-4-7-19(18)24-20(28)8-11-22-10-5-13-29-12-3-2-9-21/h4,6-7,15-16,22H,2-3,5,8-14,21H2,1H3,(H,23,27)(H,24,28).
What are the key properties of 3-[3-(4-aminobutoxy)propylamino]-N-[2-[[formamido(methyl)amino]methyl]-3-formylphenyl]propanamide?
3-[3-(4-aminobutoxy)propylamino]-N-[2-[[formamido(methyl)amino]methyl]-3-formylphenyl]propanamide has a molecular weight of 407.52 g/mol, XLogP of 0.66, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-aminobutoxy)propylamino]-N-[2-[[formamido(methyl)amino]methyl]-3-formylphenyl]propanamide is sourced from PubChem (CID 156882816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).