[2-(butylcarbamoylamino)-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium

C21H26F2N3O3+ — CID 8830996

IUPAC[2-(butylcarbamoylamino)-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium
SMILESCCCCNC(=O)NC(=O)C[NH2+][C@@H](c1ccccc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H25F2N3O3/c1-2-3-13-24-21(28)26-18(27)14-25-19(15-7-5-4-6-8-15)16-9-11-17(12-10-16)29-20(22)23/h4-12,19-20,25H,2-3,13-14H2,1H3,(H2,24,26,27,28)/p+1/t19-/m0/s1
InChIKeyQPJHTLSMDDVOJS-IBGZPJMESA-O
MW406.45 g/mol
LogP2.57
Rot. Bonds10

About [2-(butylcarbamoylamino)-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium

[2-(butylcarbamoylamino)-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium (PubChem CID 8830996) has the molecular formula C21H26F2N3O3+ and a molecular weight of 406.45 g/mol. Its IUPAC name is [2-(butylcarbamoylamino)-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium.

Molecular Properties

Compound Name[2-(butylcarbamoylamino)-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium
PubChem CID8830996
Molecular FormulaC21H26F2N3O3+
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC Name[2-(butylcarbamoylamino)-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium
SMILESCCCCNC(=O)NC(=O)C[NH2+][C@@H](c1ccccc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H25F2N3O3/c1-2-3-13-24-21(28)26-18(27)14-25-19(15-7-5-4-6-8-15)16-9-11-17(12-10-16)29-20(22)23/h4-12,19-20,25H,2-3,13-14H2,1H3,(H2,24,26,27,28)/p+1/t19-/m0/s1
InChIKeyQPJHTLSMDDVOJS-IBGZPJMESA-O
XLogP2.57
TPSA84.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
CID 8720398
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium
CID 8720424
benzhydryl-[2-(ethylcarbamoylamino)-2-oxoethyl]azanium
CID 8545445
N-butyl-2-[[[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]acetamide
CID 18088700
[(1R)-2-methyl-1-phenylpropyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
CID 9132326
benzhydryl-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium
CID 8545371
[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]azanium
CID 8830727
[(1S)-1-(4-bromophenyl)propyl]-[2-(butylcarbamoylamino)-2-oxoethyl]azanium
CID 8643776
[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]azanium
CID 8830749
benzhydryl-[2-(tert-butylcarbamoylamino)-2-oxoethyl]azanium
CID 8000618
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium
CID 9133113
benzhydryl-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8596519

Frequently Asked Questions

What is the IUPAC name of [2-(butylcarbamoylamino)-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium?
The IUPAC name of [2-(butylcarbamoylamino)-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium (CID 8830996) is [2-(butylcarbamoylamino)-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium.
What is the SMILES notation for [2-(butylcarbamoylamino)-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium?
The canonical SMILES for [2-(butylcarbamoylamino)-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium is CCCCNC(=O)NC(=O)C[NH2+][C@@H](c1ccccc1)c1ccc(OC(F)F)cc1.
What is the InChIKey of [2-(butylcarbamoylamino)-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium?
The InChIKey is QPJHTLSMDDVOJS-IBGZPJMESA-O. The full InChI is InChI=1S/C21H25F2N3O3/c1-2-3-13-24-21(28)26-18(27)14-25-19(15-7-5-4-6-8-15)16-9-11-17(12-10-16)29-20(22)23/h4-12,19-20,25H,2-3,13-14H2,1H3,(H2,24,26,27,28)/p+1/t19-/m0/s1.
What are the key properties of [2-(butylcarbamoylamino)-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium?
[2-(butylcarbamoylamino)-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium has a molecular weight of 406.45 g/mol, XLogP of 2.57, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylcarbamoylamino)-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium is sourced from PubChem (CID 8830996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).