methylidene-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-[4-(pyrrolidine-2-carbonylamino)phenyl]azanium

C23H29N4O3+ — CID 90882454

IUPACmethylidene-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-[4-(pyrrolidine-2-carbonylamino)phenyl]azanium
SMILESC=[N+](c1ccc(NC(=O)OC(C)(C)C)cc1)c1ccc(NC(=O)C2CCCN2)cc1
InChIInChI=1S/C23H28N4O3/c1-23(2,3)30-22(29)26-17-9-13-19(14-10-17)27(4)18-11-7-16(8-12-18)25-21(28)20-6-5-15-24-20/h7-14,20,24H,4-6,15H2,1-3H3,(H-,25,26,28,29)/p+1
InChIKeyAEENHWQTQQEBGT-UHFFFAOYSA-O
MW409.51 g/mol
LogP4.26
Rot. Bonds5

About methylidene-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-[4-(pyrrolidine-2-carbonylamino)phenyl]azanium

methylidene-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-[4-(pyrrolidine-2-carbonylamino)phenyl]azanium (PubChem CID 90882454) has the molecular formula C23H29N4O3+ and a molecular weight of 409.51 g/mol. Its IUPAC name is methylidene-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-[4-(pyrrolidine-2-carbonylamino)phenyl]azanium.

Molecular Properties

Compound Namemethylidene-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-[4-(pyrrolidine-2-carbonylamino)phenyl]azanium
PubChem CID90882454
Molecular FormulaC23H29N4O3+
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Namemethylidene-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-[4-(pyrrolidine-2-carbonylamino)phenyl]azanium
SMILESC=[N+](c1ccc(NC(=O)OC(C)(C)C)cc1)c1ccc(NC(=O)C2CCCN2)cc1
InChIInChI=1S/C23H28N4O3/c1-23(2,3)30-22(29)26-17-9-13-19(14-10-17)27(4)18-11-7-16(8-12-18)25-21(28)20-6-5-15-24-20/h7-14,20,24H,4-6,15H2,1-3H3,(H-,25,26,28,29)/p+1
InChIKeyAEENHWQTQQEBGT-UHFFFAOYSA-O
XLogP4.26
TPSA82.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl N-[4-(pyrrolidine-2-carbonylamino)phenyl]carbamate
CID 43712644
(2S)-N-(4-acetamidophenyl)pyrrolidine-2-carboxamide
CID 22691413
ethyl N-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]carbamate
CID 61179472
tert-butyl N-[4-[(2S)-pyrrolidin-2-yl]phenyl]carbamate
CID 130779938
N-[4-[(2-methylpropan-2-yl)oxy]phenyl]piperidine-2-carboxamide
CID 110462338
(2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 121235183
N-(4-aminophenyl)pyrrolidine-2-carboxamide
CID 22034800
(2R)-N-[4-(carbamoylamino)phenyl]pyrrolidine-2-carboxamide
CID 103794450
(2R)-N-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 7183288
(2R)-N-(4-iodophenyl)pyrrolidine-2-carboxamide
CID 28881297
N-(4-cyclopentylsulfanylphenyl)pyrrolidine-2-carboxamide
CID 43426858
N-(4-tert-butylsulfanylphenyl)piperidine-2-carboxamide;hydrochloride
CID 119315492

Frequently Asked Questions

What is the IUPAC name of methylidene-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-[4-(pyrrolidine-2-carbonylamino)phenyl]azanium?
The IUPAC name of methylidene-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-[4-(pyrrolidine-2-carbonylamino)phenyl]azanium (CID 90882454) is methylidene-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-[4-(pyrrolidine-2-carbonylamino)phenyl]azanium.
What is the SMILES notation for methylidene-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-[4-(pyrrolidine-2-carbonylamino)phenyl]azanium?
The canonical SMILES for methylidene-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-[4-(pyrrolidine-2-carbonylamino)phenyl]azanium is C=[N+](c1ccc(NC(=O)OC(C)(C)C)cc1)c1ccc(NC(=O)C2CCCN2)cc1.
What is the InChIKey of methylidene-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-[4-(pyrrolidine-2-carbonylamino)phenyl]azanium?
The InChIKey is AEENHWQTQQEBGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28N4O3/c1-23(2,3)30-22(29)26-17-9-13-19(14-10-17)27(4)18-11-7-16(8-12-18)25-21(28)20-6-5-15-24-20/h7-14,20,24H,4-6,15H2,1-3H3,(H-,25,26,28,29)/p+1.
What are the key properties of methylidene-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-[4-(pyrrolidine-2-carbonylamino)phenyl]azanium?
methylidene-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-[4-(pyrrolidine-2-carbonylamino)phenyl]azanium has a molecular weight of 409.51 g/mol, XLogP of 4.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylidene-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-[4-(pyrrolidine-2-carbonylamino)phenyl]azanium is sourced from PubChem (CID 90882454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).