N-(1-formamido-1-oxopentan-2-yl)-2-formyl-N-methyl-4-[4-(5-methyloctyl)piperazin-1-yl]benzamide

C28H44N4O4 — CID 156819845

IUPACN-(1-formamido-1-oxopentan-2-yl)-2-formyl-N-methyl-4-[4-(5-methyloctyl)piperazin-1-yl]benzamide
SMILESCCCC(C)CCCCN1CCN(c2ccc(C(=O)N(C)C(CCC)C(=O)NC=O)c(C=O)c2)CC1
InChIInChI=1S/C28H44N4O4/c1-5-9-22(3)11-7-8-14-31-15-17-32(18-16-31)24-12-13-25(23(19-24)20-33)28(36)30(4)26(10-6-2)27(35)29-21-34/h12-13,19-22,26H,5-11,14-18H2,1-4H3,(H,29,34,35)
InChIKeyVHYCVUACPFFBGY-UHFFFAOYSA-N
MW500.68 g/mol
LogP3.74
Rot. Bonds15

About N-(1-formamido-1-oxopentan-2-yl)-2-formyl-N-methyl-4-[4-(5-methyloctyl)piperazin-1-yl]benzamide

N-(1-formamido-1-oxopentan-2-yl)-2-formyl-N-methyl-4-[4-(5-methyloctyl)piperazin-1-yl]benzamide (PubChem CID 156819845) has the molecular formula C28H44N4O4 and a molecular weight of 500.68 g/mol. Its IUPAC name is N-(1-formamido-1-oxopentan-2-yl)-2-formyl-N-methyl-4-[4-(5-methyloctyl)piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-(1-formamido-1-oxopentan-2-yl)-2-formyl-N-methyl-4-[4-(5-methyloctyl)piperazin-1-yl]benzamide
PubChem CID156819845
Molecular FormulaC28H44N4O4
Molecular Weight500.68 g/mol
Exact Mass500.34
IUPAC NameN-(1-formamido-1-oxopentan-2-yl)-2-formyl-N-methyl-4-[4-(5-methyloctyl)piperazin-1-yl]benzamide
SMILESCCCC(C)CCCCN1CCN(c2ccc(C(=O)N(C)C(CCC)C(=O)NC=O)c(C=O)c2)CC1
InChIInChI=1S/C28H44N4O4/c1-5-9-22(3)11-7-8-14-31-15-17-32(18-16-31)24-12-13-25(23(19-24)20-33)28(36)30(4)26(10-6-2)27(35)29-21-34/h12-13,19-22,26H,5-11,14-18H2,1-4H3,(H,29,34,35)
InChIKeyVHYCVUACPFFBGY-UHFFFAOYSA-N
XLogP3.74
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.68
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-formyl-4-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid
CID 166831877
2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-4-(4-oxopiperidin-1-yl)benzamide
CID 167151611
2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]benzamide
CID 167282781
2-formyl-4-[4-(5-formyl-2-pyridinyl)piperazin-1-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 164865430
2-(dimethylamino)-N-[3-(4-phenylpiperazin-1-yl)propyl]pentanamide
CID 71910704
2-formyl-4-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentylamino]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 174264416
2-methyl-4-(4-propylpiperazin-1-yl)benzaldehyde
CID 55038619
4-(dimethylamino)-N-formylpentanamide;4-piperazin-1-ylphthalaldehyde
CID 163267553
2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-5-[4-[1-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-4-yl]piperazin-1-yl]benzamide
CID 167480630
1-(2-ethyl-5-methoxyphenyl)-4-(4-methylheptyl)piperazine
CID 143598795
3-[[4-(difluoromethyl)phenyl]methyl]-N-(1-formamido-1-oxopentan-2-yl)-N-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxamide
CID 170727341
4-[4-(cyclohexylmethyl)piperazin-1-yl]-5-fluoro-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide
CID 177190852

Frequently Asked Questions

What is the IUPAC name of N-(1-formamido-1-oxopentan-2-yl)-2-formyl-N-methyl-4-[4-(5-methyloctyl)piperazin-1-yl]benzamide?
The IUPAC name of N-(1-formamido-1-oxopentan-2-yl)-2-formyl-N-methyl-4-[4-(5-methyloctyl)piperazin-1-yl]benzamide (CID 156819845) is N-(1-formamido-1-oxopentan-2-yl)-2-formyl-N-methyl-4-[4-(5-methyloctyl)piperazin-1-yl]benzamide.
What is the SMILES notation for N-(1-formamido-1-oxopentan-2-yl)-2-formyl-N-methyl-4-[4-(5-methyloctyl)piperazin-1-yl]benzamide?
The canonical SMILES for N-(1-formamido-1-oxopentan-2-yl)-2-formyl-N-methyl-4-[4-(5-methyloctyl)piperazin-1-yl]benzamide is CCCC(C)CCCCN1CCN(c2ccc(C(=O)N(C)C(CCC)C(=O)NC=O)c(C=O)c2)CC1.
What is the InChIKey of N-(1-formamido-1-oxopentan-2-yl)-2-formyl-N-methyl-4-[4-(5-methyloctyl)piperazin-1-yl]benzamide?
The InChIKey is VHYCVUACPFFBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O4/c1-5-9-22(3)11-7-8-14-31-15-17-32(18-16-31)24-12-13-25(23(19-24)20-33)28(36)30(4)26(10-6-2)27(35)29-21-34/h12-13,19-22,26H,5-11,14-18H2,1-4H3,(H,29,34,35).
What are the key properties of N-(1-formamido-1-oxopentan-2-yl)-2-formyl-N-methyl-4-[4-(5-methyloctyl)piperazin-1-yl]benzamide?
N-(1-formamido-1-oxopentan-2-yl)-2-formyl-N-methyl-4-[4-(5-methyloctyl)piperazin-1-yl]benzamide has a molecular weight of 500.68 g/mol, XLogP of 3.74, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-formamido-1-oxopentan-2-yl)-2-formyl-N-methyl-4-[4-(5-methyloctyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 156819845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).