2,4-bis(butanoylamino)-N-[2-[(2-chloroacetyl)amino]ethyl]butanamide

C16H29ClN4O4 — CID 123782066

IUPAC2,4-bis(butanoylamino)-N-[2-[(2-chloroacetyl)amino]ethyl]butanamide
SMILESCCCC(=O)NCCC(NC(=O)CCC)C(=O)NCCNC(=O)CCl
InChIInChI=1S/C16H29ClN4O4/c1-3-5-13(22)18-8-7-12(21-14(23)6-4-2)16(25)20-10-9-19-15(24)11-17/h12H,3-11H2,1-2H3,(H,18,22)(H,19,24)(H,20,25)(H,21,23)
InChIKeyWMQNGSWRVYWMCO-UHFFFAOYSA-N
MW376.89 g/mol
LogP0.05
Rot. Bonds13

About 2,4-bis(butanoylamino)-N-[2-[(2-chloroacetyl)amino]ethyl]butanamide

2,4-bis(butanoylamino)-N-[2-[(2-chloroacetyl)amino]ethyl]butanamide (PubChem CID 123782066) has the molecular formula C16H29ClN4O4 and a molecular weight of 376.89 g/mol. Its IUPAC name is 2,4-bis(butanoylamino)-N-[2-[(2-chloroacetyl)amino]ethyl]butanamide.

Molecular Properties

Compound Name2,4-bis(butanoylamino)-N-[2-[(2-chloroacetyl)amino]ethyl]butanamide
PubChem CID123782066
Molecular FormulaC16H29ClN4O4
Molecular Weight376.89 g/mol
Exact Mass376.19
IUPAC Name2,4-bis(butanoylamino)-N-[2-[(2-chloroacetyl)amino]ethyl]butanamide
SMILESCCCC(=O)NCCC(NC(=O)CCC)C(=O)NCCNC(=O)CCl
InChIInChI=1S/C16H29ClN4O4/c1-3-5-13(22)18-8-7-12(21-14(23)6-4-2)16(25)20-10-9-19-15(24)11-17/h12H,3-11H2,1-2H3,(H,18,22)(H,19,24)(H,20,25)(H,21,23)
InChIKeyWMQNGSWRVYWMCO-UHFFFAOYSA-N
XLogP0.05
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.89
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide
CID 129160890
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
(2S)-N-[2-[(2-chloroacetyl)amino]ethyl]-2,5-bis[(2-iodoacetyl)amino]pentanamide
CID 89037484
(2S)-2-[(2-aminoacetyl)amino]-N,N'-dibutylpentanediamide
CID 177434550
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
N-(3,3-difluoropropyl)butanamide
CID 147098310
N-[6-[2-[[2-(hexadecanoylamino)-5-oxohexanoyl]amino]ethylamino]-2,6-dioxohexan-3-yl]hexadecanamide
CID 59449931
N-[2-[(2-chloroacetyl)amino]ethyl]-2-methylpropanamide
CID 61251740
N-[2-(3-chloropropanoylamino)ethyl]pentanamide
CID 108573823
N-[2-(butanoylamino)ethyl]-3-methylbutanamide
CID 108570913
(2R)-2-(butanoylamino)pentanoic acid
CID 107562849

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(butanoylamino)-N-[2-[(2-chloroacetyl)amino]ethyl]butanamide?
The IUPAC name of 2,4-bis(butanoylamino)-N-[2-[(2-chloroacetyl)amino]ethyl]butanamide (CID 123782066) is 2,4-bis(butanoylamino)-N-[2-[(2-chloroacetyl)amino]ethyl]butanamide.
What is the SMILES notation for 2,4-bis(butanoylamino)-N-[2-[(2-chloroacetyl)amino]ethyl]butanamide?
The canonical SMILES for 2,4-bis(butanoylamino)-N-[2-[(2-chloroacetyl)amino]ethyl]butanamide is CCCC(=O)NCCC(NC(=O)CCC)C(=O)NCCNC(=O)CCl.
What is the InChIKey of 2,4-bis(butanoylamino)-N-[2-[(2-chloroacetyl)amino]ethyl]butanamide?
The InChIKey is WMQNGSWRVYWMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29ClN4O4/c1-3-5-13(22)18-8-7-12(21-14(23)6-4-2)16(25)20-10-9-19-15(24)11-17/h12H,3-11H2,1-2H3,(H,18,22)(H,19,24)(H,20,25)(H,21,23).
What are the key properties of 2,4-bis(butanoylamino)-N-[2-[(2-chloroacetyl)amino]ethyl]butanamide?
2,4-bis(butanoylamino)-N-[2-[(2-chloroacetyl)amino]ethyl]butanamide has a molecular weight of 376.89 g/mol, XLogP of 0.05, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(butanoylamino)-N-[2-[(2-chloroacetyl)amino]ethyl]butanamide is sourced from PubChem (CID 123782066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).